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Journal articles on the topic 'Hydrogenase, hydrogen, density functional theory'

Author: Grafiati

Published: 9 March 2023

Last updated: 31 July 2025

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1

Mpourmpakis, Giannis, and George E. Froudakis. "Assessing the Density Functional Theory in the Hydrogen Storage Problem." Journal of Nanoscience and Nanotechnology 8, no. 6 (2008): 3091–96. http://dx.doi.org/10.1166/jnn.2008.107.

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A variety of high and low level ab-initio calculations have been performed to calculate hydrogen's physisorption binding energy on carbon nanotube's walls. This study focuses on the performance of several functionals on treating the H2-carbon nanotube interaction within the Density Functional Theory. Our results show that the behavior of the exchange functional in the low density region plays an important role in describing this weak van der Waals type of interaction. By comparing the binding energy values obtained on each theoretical level and interpreting the results in terms of %wt percenta

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2

Trohalaki, Steven, and Ruth Pachter. "Mechanism of Hydrogen Production in [Fe−Fe]-Hydrogenase: A Density Functional Theory Study." Energy & Fuels 21, no. 4 (2007): 2278–86. http://dx.doi.org/10.1021/ef060577n.

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3

Salam, M. Abdus, Bawadi Abdullah, and Suriati Sufian. "Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study." Journal of Nanomaterials 2014 (2014): 1–7. http://dx.doi.org/10.1155/2014/749804.

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The relationship between microstructure and hydrogenation properties of the mixed metals has been investigated via different spectroscopic techniques and the density functional theory (DFT). FESEM and TEM analyses demonstrated the nano-grains of Mg2NiH4and MgH2on the hydrogenated microstructure of the adsorbents that were confirmed by using XPS analysis technique. SAED pattern of hydrogenated metals attributed the polycrystalline nature of mixed metals and ensured the hydrogenation to Mg2NiH4and MgH2compounds. Flower-like rough surface of mixed metals showed high hydrogenation capacity. The de

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Yao, Changhong, Meijiao Wang, and Lianzhen Cao. "Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study." Molecules 30, no. 6 (2025): 1389. https://doi.org/10.3390/molecules30061389.

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The low-lying energy structures of small planar aluminum clusters Aln (n = 3–6, 8–10), hydrogenated small planar aluminum clusters AlnHm (n = 3–8, m = 1–2) and the lowest-energy structure of AlnHm (n = 6–10, m = 0–2) are determined by density functional theory (DFT) calculations. Many stable planar structures have been found; some are consistent with the reported ones, and some are new configurations. The preservation of planar cluster structures has been observed during the dissociative adsorption of H2.Hydrogen is adsorbed at different positions on planar aluminum clusters. Dissociative adso

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Pantha, Nurapati, Asim Khaniya, and Narayan Prasad Adhikari. "Hydrogen storage on palladium adsorbed graphene: A density functional theory study." International Journal of Modern Physics B 29, no. 20 (2015): 1550143. http://dx.doi.org/10.1142/s021797921550143x.

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We have performed density functional theory (DFT)-based first-principles calculations to study the stability, geometrical structures, and electronic properties of a single palladium (Pd) atom adsorbed graphene with reference to pristine graphene. The study also covers the adsorption properties of molecular hydrogen/s on the most stable Pd-graphene geometry by taking into account London dispersion forces in addition to the standard DFT calculations in the Quantum ESPRESSO package. From the analysis of estimated values of binding energy of Pd on different occupation sites (i.e., bridge, hollow,

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6

Toh, Pek Lan, Syed Amir Abbas Shah Naqvi, Suh-Miin Wang, Yao-Cong Lim Lim, Lee-Sin Ang, and Lan Ching. "A COMPUTATIONAL DENSITY FUNCTIONAL THEORY INVESTIGATION OF THE INTERACTION OF BORON NITRIDE NANOSHEETS WITH MULTIPLE MOLECULAR HYDROGENS." Malaysian Journal of Science 42, no. 3 (2023): 5–12. http://dx.doi.org/10.22452/mjs.vol42no3.2.

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In this study, the adsorption of molecular hydrogens (H2) on boron nitride (BN) frameworks was investigated using the density functional theory (DFT) technique. The results of optimized geometric structures revealed that molecular hydrogens were favourably adsorbed on top of nitrogen atoms in the BN monolayers. In addition, the optimized equilibrium geometries were utilized to calculate the electronic structures, including binding energies, energies of the highest and lowest occupied molecular orbitals (HOMO and LUMO), molecular electrostatic potentials (MEPs), and Mulliken atomic charges (MAC

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Toh, Pek-Lan, Syed Amir Abbas Shah Naqvi, Suh-Miin Wang, and Yao-Cong Lim. "PRISTINE AND GROUP IV DOPED BORON NITRIDE SINGLE-WALL NANOTUBES FOR HYDROGEN STORAGE: A DENSITY FUNCTIONAL THEORY COMPUTATIONAL INVESTIGATION." Jurnal Teknologi 84, no. 6 (2022): 147–56. http://dx.doi.org/10.11113/jurnalteknologi.v84.18668.

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In this report, a density functional theory (DFT) computational approach was used to investigate the structural and electronic properties of molecular hydrogens adsorbed on single-walled boron nitride nanotubes (BNNTs) with/without doped by group IV elements, such as carbon (C), silicon (Si), and germanium (Ge) atom. The twelve hydrogen molecules (H2) were added to the outer surfaces of BNNT frameworks. Geometry optimization calculations were performed to find the local energy minima of the BNNTs nanostructures with the molecular hydrogens at the DFT/B3LYP/6-31G level of theory. By employing s

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8

Li, Zong Sheng. "Density Functional Theory Calculations of Atomic Hydrogen Adsorption on (3, 3) Single-Wall Carbon Nanotubes with Vacancy Defects." Applied Mechanics and Materials 687-691 (November 2014): 4315–18. http://dx.doi.org/10.4028/www.scientific.net/amm.687-691.4315.

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In this paper, we have employed density functional theory (DFT) to investigate the adsorption mechanisms of atomic hydrogens on the sidewalls of (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. All the calculations were performed using the generalized gradient approximation (GGA) with the Perdew, Burke and Ernzerhof (PBE) correlation functional.Our results show that hydrogen atoms can chemically adsorb on the defective nanotube. Bonding energy of per hydrogen atom decreases with the number of adsorbed hydrogen atoms. The hydrogen atoms will enhance the electrical conducti

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Unsal, E., F. Iyikanat, H. Sahin, and R. T. Senger. "Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer." RSC Advances 8, no. 70 (2018): 39976–82. http://dx.doi.org/10.1039/c8ra07824f.

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Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu<sub>2</sub>Si monolayer.

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10

Agrawal, Aruna Goenka, Maurice van Gastel, Wolfgang Gärtner, and Wolfgang Lubitz. "Hydrogen Bonding Affects the [NiFe] Active Site ofDesulfovibriovulgarisMiyazaki F Hydrogenase: A Hyperfine Sublevel Correlation Spectroscopy and Density Functional Theory Study." Journal of Physical Chemistry B 110, no. 15 (2006): 8142–50. http://dx.doi.org/10.1021/jp0573902.

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Sunnardianto, Gagus Ketut, Intan Ayu Larasati, Farid Triawan, and Ammar M. Aamer. "Effect of charge on graphene vacancy for hydrogen storage application." MATEC Web of Conferences 197 (2018): 04001. http://dx.doi.org/10.1051/matecconf/201819704001.

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We investigated the effect of charge to the interaction between a hydrogen molecule and a hydrogenated vacancy V11 in graphene surface based on density functional theory calculation. V11 is graphene mono-vacancy with two hydrogen atoms adsorbed at the edge of vacancy. The hydrogen molecule physisorbed on deformed V11 is shown to dissociate producing a known stable vacancy V211, in which two carbon atoms are mono-hydrogenated and another is di-hydrogenated at the edge of the vacancy. We found that additional electron charge to the system could influence the reaction pathways and reduced the ene

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Chettri, B., P. K. Patra, Sunita Srivastava, Lalhriatzuala, Lalthakimi Zadeng, and D. P. Rai. "Electronic Properties of Hydrogenated Hexagonal Boron Nitride (h-BN): DFT Study." Senhri Journal of Multidisciplinary Studies 4, no. 2 (2019): 72–79. http://dx.doi.org/10.36110/sjms.2019.04.02.008.

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In this work, we have constructed the hydrogenated hexagonal boron nitride (h-BN) by placing hydrogen atom at different surface sites. The possibility of hydrogen adsorption on the BN surface has been estimated by calculating the adsorption energy. The electronic properties were calculated for different hydrogenated BNs. The theoretical calculation was based on the Density Functional Theory (DFT). The electron-exchange energy was treated within the most conventional functional called generalized gradient approximation. The calculated band gap of pure BN is 3.80 eV. The adsorption of two H-atom

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Ferrante, Francesco, Antonio Prestianni, Marco Bertini, and Dario Duca. "H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations." Catalysts 10, no. 11 (2020): 1306. http://dx.doi.org/10.3390/catal10111306.

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Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.

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Kaduk, James A., Amy M. Gindhart, and Thomas N. Blanton. "Crystal structures of two polymorphs of alclometasone dipropionate, C28H37ClO7." Powder Diffraction 35, no. 1 (2020): 45–52. http://dx.doi.org/10.1017/s0885715619000940.

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The crystal structures of two forms of alclometasone dipropionate have been solved and refined using a single synchrotron X-ray powder diffraction pattern and optimized using density functional techniques. Both forms crystallize in the space group P212121 (#19) with Z = 4. The lattice parameters of Form 1 are a = 10.44805(7), b = 14.68762(8), c = 17.31713(9) Å, and V = 2657.44(2) Å3, and those of Form 2 are a = 10.69019(13), b = 14.66136(23), c = 17.17602(23) Å, and V = 2692.05(5) Å3. Both density functional theory and molecular mechanics optimizations indicate that Form 2 is lower in energy,

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15

Karde, Ravindra, and Baliram Lone. "DFT study of Hydrogen storage capacity on Hf doped graphene." IOP Conference Series: Materials Science and Engineering 1291, no. 1 (2023): 012016. http://dx.doi.org/10.1088/1757-899x/1291/1/012016.

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Abstract We explored the molecular hydrogen storage capacity of complex system with Hafnium doped graphene (Gr-Hf) using the Density Functional Theory (DFT) method. We efficiently adsorbed molecular six hydrogens on the Hf doped graphene surface. The quantum chemically calculated adsorption energy is found negatively in the range of - 344.433 Ry to -333.836 Ry this implies as increasing the adsorbed hydrogen molecule on hafnium doped graphene (Gr-Hf) sheet the adsorption energy decreases continuously. The binding energy of after adsorbing second hydrogen molecule too much larger than the next

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Villagracia, A. R. C. "A comprehensive bibliometric review and analysis on the evolution of nanotube-based hydrogen storage materials via DFT simulations." IOP Conference Series: Earth and Environmental Science 1372, no. 1 (2024): 012098. http://dx.doi.org/10.1088/1755-1315/1372/1/012098.

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Abstract Hydrogen’s promise as a clean energy carrier is tempered by the challenges of efficient storage and safety concerns. While it offers an alternative to finite fossil fuel resources, current hydrogen storage methods, like cryo-compression and liquefaction, are often economically impractical. To tackle these issues, researchers are turning to nanotube materials (NTMs), crystalline substances with unique attributes ideal for hydrogen storage. Structural adaptability - NTMs can be precisely engineered for optimized hydrogen adsorption. These materials boast significant porosity, providing

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17

Deka, Ajanta. "Structure and Reverse Hydrogen Spillover in Mononuclear Au0 and AuI Complexes Bonded to Faujasite Zeolite: A Density Functional Study." Journal of Catalysts 2013 (May 25, 2013): 1–5. http://dx.doi.org/10.1155/2013/467846.

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We have studied the structure of mononuclear gold supported on acidic form of faujasite zeolite in two oxidation states, namely, 0 and +1, using density functional theory. The binding of the gold monomer to the zeolite support is stronger in the oxidation state +1 than in the oxidation state 0. For the oxidation state 0, the hydrogenated clusters AuH/(2H)-FAU, AuH2/H-FAU generated by stepwise reverse hydrogen spillover from bridging OH groups of zeolite are energetically preferred over the Au/(3H)-FAU structure. Reverse hydrogen spillover of all the three acidic protons from the zeolite to the

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18

Folga, E., and T. Ziegler. "A theoretical study on the activation of hydrogen–hydrogen and hydrogen–alkyl bonds by electron-poor early transition metals." Canadian Journal of Chemistry 70, no. 2 (1992): 333–42. http://dx.doi.org/10.1139/v92-047.

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A theoretical study has been carried out on four σ-bond metathesis reactions mediated by the electron-poor lutetium metal centre. The four processes include hydrogen exchange, X2Lu-H + D2 → X2Lu-D + HD (1), and hydrogenolysis X2Lu-CH3 + H2 → Cl2Lu-H + CH4 (2), in which a H—H bond is activated, as well as methane exchange, X2Lu-CH3 + CH4 → X2Lu-CH3 + CH4 (3), and methylation, Cl2Lu-H + CH4 → X2Lu-CH3 + H2 (4), in which a C—H bond is activated. The [Formula: see text] fragment employed in a number of experimental studies was modelled by Cl2Lu and all calculations were based on approximate Densit

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Hu, Jutao, Huahai Shen, Ming Jiang, et al. "A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo." Nanomaterials 9, no. 3 (2019): 461. http://dx.doi.org/10.3390/nano9030461.

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In recent years, high-entropy alloys have been proposed as potential hydrogen storage materials. Despite a number of experimental efforts, there is a lack of theoretical understanding regarding the hydrogen absorption behavior of high-entropy alloys. In this work, the hydrogen storage properties of a new TiZrHfScMo high-entropy alloy are investigated. This material is synthesized successfully, and its structure is characterized as body-centered cubic. Based on density functional theory, the lattice constant, formation enthalpy, binding energy, and electronic properties of hydrogenated TiZrHfSc

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Kusakabe, Koichi. "SIMULATION OF NANOSCALE ETCHING FOR NANOTUBE AND GRAPHENE DEVICES." MRS Proceedings 1451 (2012): 21–24. http://dx.doi.org/10.1557/opl.2012.850.

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ABSTRACTIn order to find an efficient method to etch nano-carbon materials by hydrogenation in a controlled manner, we have studied hydrogen-atom adsorption on various deformed nanotubes using computer simulations based on the density-functional theory. The nanotube with an atomic lack is compared to a deformed tube with the Stone-Wales defect and a twisted tube wall. Similar to the known experimental etching condition for graphene, an atomic lack is effective to accumulate hydrogen atoms around the defect. Compared to the flat graphene, however, nanotube walls with curvature allow on-top adso

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Czernek, Jiří, Jiří Brus, Vladimíra Czerneková, and Libor Kobera. "Quantifying the Intrinsic Strength of C–H⋯O Intermolecular Interactions." Molecules 28, no. 11 (2023): 4478. http://dx.doi.org/10.3390/molecules28114478.

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It has been recognized that the C–H⋯O structural motif can be present in destabilizing as well as highly stabilizing intermolecular environments. Thus, it should be of interest to describe the strength of the C–H⋯O hydrogen bond for constant structural factors so that this intrinsic strength can be quantified and compared to other types of interactions. This description is provided here for C2h-symmetric dimers of acrylic acid by means of the calculations that employ the coupled-cluster theory with singles, doubles, and perturbative triples [CCSD(T)] together with an extrapolation to the compl

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Liu, Feng Bin, Jia Dao Wang, Da Rong Chen, and Bing Liu. "Ab Initio Study of Hydrogen Desorption from Hydrogenated Diamond (100) Surface." Solid State Phenomena 121-123 (March 2007): 1119–24. http://dx.doi.org/10.4028/www.scientific.net/ssp.121-123.1119.

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By means of the density functional theory on the basis of generalized gradient approximation, the reaction paths of the dehydrogenation from the diamond (100) surface was deduced due to the reaction heat. Moreover, the most stable structure of the hydride diamond (100) surface was obtained. The results indicate that the dehydrogenation is easier to take place at the same C-C dimer and forms the parallel geometries. The parallel 1×1:1.5H, 2×1:H and parallel 2×1:0.5H are the intermediate products during the hydrogen desorption process, while, 2×1:H is the most stable structure of the hydride dia

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Pamungkas, Mauludi Ariesto, Husain, Achmad Kafi Shobirin, Tri Sugiono, and Masruroh Masruroh. "The Electronic Structure of Ga-Doped Hydrogen-Passivated Germanene: First Principle Study." Key Engineering Materials 833 (March 2020): 157–61. http://dx.doi.org/10.4028/www.scientific.net/kem.833.157.

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Germanene, which has the same structure as graphene, is an exciting novel 2D functionalized material that controls its band gap using functionalization. The effects of the Ga atom and hydrogen atoms on the structure of Ga-doped H-passivated germanene were investigated with a density functional theory (DFT) calculation. H-passivated germanene has a direct gap of 2.10 eV. Opening the band gap in the H-passivated germanene is due to transition from sp2 to sp3 orbital. Adsorption of the Ga adatom on H-site decrease the band gap to 1.38 eV. No interaction between Ga atoms and Hydrogen atoms was obs

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Grocholska, Paulina, Marta Kowalska, Robert Wieczorek, and Remigiusz Bąchor. "A Non-Covalent Dimer Formation of Quaternary Ammonium Cation with Unusual Charge Neutralization in Electrospray-Ionization Mass Spectrometry." Molecules 26, no. 19 (2021): 5868. http://dx.doi.org/10.3390/molecules26195868.

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Specific and nonspecific non-covalent molecular association of biomolecules is characteristic for electrospray-ionization mass spectrometry analysis of biomolecules. Understanding the interaction between two associated molecules is of significance not only from the biological point of view but also gas phase analysis by mass spectrometry. Here we reported a formation of non-covalent dimer of quaternary ammonium denatonium cation with +1 charge detected in the positive ion mode electrospray ionization mass spectrometry analysis of denatonium benzoate. Hydrogen deuterium exchange of amide and ca

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Mehdi Aghaei, Sadegh, and Irene Calizo. "Density Functional Theory Study on Energy Band Gap of Armchair Silicene Nanoribbons with Periodic Nanoholes." MRS Advances 1, no. 22 (2016): 1613–18. http://dx.doi.org/10.1557/adv.2016.123.

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ABSTRACTIn this study, density functional theory (DFT) is employed to investigate the electronic properties of armchair silicene nanoribbons perforated with periodic nanoholes (ASiNRPNHs). The dangling bonds of armchair silicene nanoribbons (ASiNR) are passivated by mono- (:H) or di-hydrogen (:2H) atoms. Our results show that the ASiNRs can be categorized into three groups based on their width: W = 3P − 1, 3P, and 3P + 1, P is an integer. The band gap value order changes from “EG (3P − 1) < EG (3P) < EG (3P + 1)” to “EG (3P + 1) < EG (3P − 1) < EG (3P)” when edge hydrogenation vari

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Proks, Vladimír, and Miroslav Holík. "Modeling Substituent-Dependence of the Twist and Shielding in a Series of 4-Substituted N-(4-Nitrobenzylidene)anilines." Collection of Czechoslovak Chemical Communications 69, no. 8 (2004): 1566–76. http://dx.doi.org/10.1135/cccc20041566.

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A series of 15 4-substituted N-(4-nitrobenzylidene)anilines was synthesized and studied by 1H NMR spectroscopy. Their ab initio calculated geometries and the shielding as expressed by aromatic ring currents were used in correlation analysis. The geometries were fully optimized using density functional theory B3LYP/6-311G** approaches. For the determination of the ring current contribution to the shielding of azomethine hydrogens Hα was used direct ab initio calculation of the chemical shielding in a model system. Experimental chemical shift values free of these contributions were successfully

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McGhee, Joseph, and Vihar P. Georgiev. "Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides." Micromachines 11, no. 4 (2020): 433. http://dx.doi.org/10.3390/mi11040433.

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In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO3 and V2O5, through simulation using a semi-empirical Density Functional Theory (DFT) method. DFT was used to calculate the band structure and charge transfer process between these oxide materials and hydrogen terminated diamond. Analysis of the band structures, density of states, Mulliken charges, adsorption energies and position of the Valence Band Minima (VBM) and Conduction Band Minima (CBM) energy levels shows that both oxides act as electron

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ANSARI, R., M. MIRNEZHAD, and H. ROUHI. "MECHANICAL PROPERTIES OF CHIRAL SILICON CARBIDE NANOTUBES UNDER HYDROGEN ADSORPTION: A MOLECULAR MECHANICS APPROACH." Nano 09, no. 04 (2014): 1450043. http://dx.doi.org/10.1142/s179329201450043x.

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This paper investigates the mechanical properties of hydrogenated silicon carbide nanotubes ( H - SiCNTs ) using a molecular mechanics model in conjunction with the density functional theory (DFT). Analytical expressions presented in this study can be employed for nanotubes with different chiralities. Four different positions of adsorptions are considered in this paper and it is shown that the most stable state happens when hydrogen atoms are adsorbed on silicon and carbon atoms at the two opposite sides of hexagonal phase of silicon carbide. This paper will contribute to future research on si

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Surawatanawong, Panida, Jesse W. Tye, Marcetta Y. Darensbourg, and Michael B. Hall. "Mechanism of electrocatalytic hydrogen production by a di-iron model of iron–iron hydrogenase: A density functional theory study of proton dissociation constants and electrode reduction potentials." Dalton Transactions 39, no. 12 (2010): 3093. http://dx.doi.org/10.1039/b925262b.

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Miranda, A., J. L. Cuevas, A. E. Ramos, and Miguel Cruz-Irisson. "Effects of Morphology on the Electronic Properties of Hydrogenated Silicon Carbide Nanowires." Journal of Nano Research 5 (February 2009): 161–67. http://dx.doi.org/10.4028/www.scientific.net/jnanor.5.161.

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The effects on the electronic band structure of hydrogenated cubic silicon carbide (-SiC) nanowires of changes in the diameter and morphology are studied using a semiempirical sp3s* tight-binding approach applied to a supercell model. The results of the calculation of the electronic band structure and electronic density of states obtained are compared with those calculated by density functional theory within local density approximation only for the bulk of -SiC. As boundary conditions, we passivated all the Si and C dangling bonds with hydrogen atoms. The results show that although surface m

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BELELLI, PATRICIA G., and NORBERTO J. CASTELLANI. "A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ON Pd(111)." Surface Review and Letters 15, no. 03 (2008): 249–59. http://dx.doi.org/10.1142/s0218625x08011329.

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The addition of hydrogen to the carbon–carbon double bond of 2-butenes adsorbed on Pd (111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the Horiuti–Polanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation of cis and trans-2-butene to produce butane proceeds via the formation of eclipsed and staggered-2-butyl intermediates, respectively. In both cases, a relatively high energy barrier to produce the half-hydrogenated intermediate makes the first hydrogen addition the slowest step of the

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Takayama, Mitsuo. "Transient Conformations Leading to Peptide Fragment Ion [c + 2H]+ via Intramolecular Hydrogen Bonding Using MALDI In-source Decay Mass Spectrometry of Serine-, Threonine-, and/or Cysteine-Containing Peptides." Molecules 28, no. 23 (2023): 7700. http://dx.doi.org/10.3390/molecules28237700.

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The formation of a peptide fragment ion [c + 2H]+ was examined using ultraviolet matrix-assisted laser desorption/ionization in-source decay mass spectrometry (UV/MALDI-ISD MS). Unusually, an ISD experiment with a hydrogen-abstracting oxidative matrix 4-nitro-1-naphthol (4,1-NNL) resulted in a [c + 2H]+ ion when the analyte peptides contained serine (Ser), threonine (Thr), and/or cysteine (Cys) residues, although the ISD with 4,1-NNL merely resulted in [a]+ and [d]+ ions. The [c + 2H]+ ion observed could be rationalized through intramolecular hydrogen atom transfer (HAT), like a Type-II reacti

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Hao, Haigang, Pengfei Lian, Juhui Gong, and Rui Gao. "Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System." Catalysts 8, no. 9 (2018): 381. http://dx.doi.org/10.3390/catal8090381.

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Heavy oil will likely dominate the future energy market. Nevertheless, processing heavy oils using conventional technologies has to face the problems of high hydrogen partial pressure and catalyst deactivation. Our previous work reported a novel method to upgrade heavy oil using hydrogen non-thermal plasma under atmospheric pressure without a catalyst. However, the plasma-driven catalytic hydrogenation mechanism is still ambiguous. In this work, we investigated the intrinsic mechanism of hydrogenating heavy oil in a plasma-driven catalytic system based on density functional theory (DFT) calcul

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Jones, Paul M., Huan Tang, Yiao-Tee Hsia, et al. "Atomistic Frictional Properties of the C(100)2x1-H Surface." Advances in Tribology 2013 (2013): 1–11. http://dx.doi.org/10.1155/2013/850473.

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Density functional theory- (DFT-) based ab initio calculations were used to investigate the surface-to-surface interaction and frictional behavior of two hydrogenated C(100) dimer surfaces. A monolayer of hydrogen atoms was applied to the fully relaxed C(100)2x1 surface having rows of C=C dimers with a bond length of 1.39 Å. The obtained C(100)2x1-H surfaces (C–H bond length 1.15 Å) were placed in a large vacuum space and translated toward each other. A cohesive state at a surface separation of 4.32 Å that is stabilized by approximately 0.42 eV was observed. An increase in the charge separatio

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Koskinen, Jere T., Mikko Koskinen, Ilpo Mutikainen, Berit Mannfors, and Hannu Elo. "Experimental and Computational Studies on Aminoguanidine Free Base, Monocation and Dication, Part I: The Crystal and Molecular Structure of Aminoguanidine Monohydrochloride and the ab Initio Structure of the Endiamine Tautomer of Aminoguanidine Free Base." Zeitschrift für Naturforschung B 51, no. 12 (1996): 1771–78. http://dx.doi.org/10.1515/znb-1996-1215.

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The crystal and molecular structure of aminoguanidine monohydrochloride, CN4H7+.CL- in which aminonoguanidine exists in the monocation form, was determined by single-crystal X-ray diffraction. The structure of the monocation is largely similar to that of aminoguanidine dication as present in previously studied divalent salts. The monocation was found to exist in the form of the tautom er that allows strong resonance in the guanyl group. As compared to the dication, the terminal hydrazine nitrogen atom bears one hydrogen atom less. The monocation is planar, the only atoms deviating from the pla

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Kaduk, J. A., K. Zhong, T. N. Blanton, S. Gates-Rector, and T. G. Fawcett. "Powder X-ray diffraction of bendamustine hydrochloride monohydrate, C16H22Cl2N3O2Cl·H2O." Powder Diffraction 34, no. 1 (2018): 74–75. http://dx.doi.org/10.1017/s0885715618000830.

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Bendamustine hydrochloride monohydrate (marketed as Treanda®) is a nitrogen mustard purine analog alkylator used in the treatment of chronic lymphocytic leukemia (CLL) and non-Hodgkin lymphomas. Commercial bendamustine hydrochloride monohydrate crystallizes in the monoclinic space group P21/c (14), with a = 4.71348(4) Å, b = 47.5325(3) Å, c = 8.97458 (5) Å, β = 96.6515(8)°, V = 1997.161(23) Å3, and Z = 4. A reduced cell search in the Cambridge Structural Database yielded a previously reported crystal structure (Allen, 2002), which did not include hydrogens (Reck, 2006). In this work, the sampl

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Wang, Jianjun, Lin Li, Wentao Yang, et al. "The Flexible Lubrication Performance of Graphene Used in Diamond Interface as a Solid Lubricant: First-Principles Calculations." Nanomaterials 9, no. 12 (2019): 1784. http://dx.doi.org/10.3390/nano9121784.

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The interfacial friction performances of graphene covered and hydrogen-terminated diamond surfaces were investigated comparatively by first-principles calculations within density functional theory (DFT). Both systems exhibit similar excellent lubricating effects under small load, but the graphene covered interface presents small friction than that of hydrogenated system for the larger load. The calculated interfacial friction between two sheets of graphene covered diamond surface increases slowly than that of hydrogenated system in a wide range of pressure scale, and the friction difference be

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ESRAFILI, MEHDI D., FATEMEH ELMI, and NASSER L. HADIPOUR. "DENSITY FUNCTIONAL THEORY STUDY OF BINDING ENERGIES, 7Li NUCLEAR MAGNETIC SHIELDING, AND ELECTRIC FIELD GRADIENT TENSORS ON THE SMALL CLUSTERS OF LinHm (m ≤ n ≤ 4)." Journal of Theoretical and Computational Chemistry 06, no. 04 (2007): 959–73. http://dx.doi.org/10.1142/s021963360700343x.

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The binding energies, geometries, 7 Li magnetic shielding, and electric field gradient tensors of hydrogenated lithium clusters, Li n H m (m ≤ n ≤ 4), were studied via density functional theory approach. We optimized the structures using B3LYP functional and 6-311++G (2d,2p) basis set. The calculated binding energies of lithium hydride clusters indicate that hydrogenation energy of Li n H m clusters decreases as the number of hydrogen atoms within the cluster increases. Our calculations also showed that for n = 4 clusters, the three-dimensional structure is more stable than the planar one. The

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Piazza, Fabrice, Marc Monthioux, Pascal Puech, Iann C. Gerber, and Kathleen Gough. "Progress on Diamane and Diamanoid Thin Film Pressureless Synthesis." C 7, no. 1 (2021): 9. http://dx.doi.org/10.3390/c7010009.

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Nanometer-thick and crystalline sp3-bonded carbon sheets are promising new wide band-gap semiconducting materials for electronics, photonics, and medical devices. Diamane was prepared from the exposure of bi-layer graphene to hydrogen radicals produced by the hot-filament process at low pressure and temperature. A sharp sp3-bonded carbon stretching mode was observed in ultraviolet Raman spectra at around 1344–1367 cm−1 while no sp2-bonded carbon peak was simultaneously detected. By replacing bi-layer graphene with few-layer graphene, diamanoid/graphene hybrids were formed from the partial conv

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Gao, Min, Yong-Qi Ding, and Jia-Bi Ma. "Experimental and Theoretical Study of N2 Adsorption on Hydrogenated Y2C4H− and Dehydrogenated Y2C4− Cluster Anions at Room Temperature." International Journal of Molecular Sciences 23, no. 13 (2022): 6976. http://dx.doi.org/10.3390/ijms23136976.

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The adsorption of atmospheric dinitrogen (N2) on transition metal sites is an important topic in chemistry, which is regarded as the prerequisite for the activation of robust N≡N bonds in biological and industrial fields. Metal hydride bonds play an important part in the adsorption of N2, while the role of hydrogen has not been comprehensively studied. Herein, we report the N2 adsorption on the well-defined Y2C4H0,1− cluster anions under mild conditions by using mass spectrometry and density functional theory calculations. The mass spectrometry results reveal that the reactivity of N2 adsorpti

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Sugano, Karen, Mgcini Keith Phuthi, Pinwen Guan, Venkat Viswanathan, and Yet-Ming Chiang. "Pressure-Electrochemistry as a Pathway to Novel Metal Hydrides." ECS Meeting Abstracts MA2023-01, no. 44 (2023): 2387. http://dx.doi.org/10.1149/ma2023-01442387mtgabs.

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We have developed a pressure-electrochemical cell apparatus to electrochemically insert hydrogen into metals at applied pressures of 1GPa. The coupling of pressure and potential (P^2) was motivated by our recent density functional theory calculations that predicted the stability of novel metal hydride phases when both pressure and potential are applied [1]. In this work, we adapted a traditional piston-cylinder pressure apparatus into a pressure-electrochemical cell by replacing the inert pressure transmitting medium with a proton-conducting liquid electrolyte (1M NaOH + polyvinyl alcohol) suc

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Cuevas, Jose Luis, Miguel Ojeda Martinez, and Saravana Prakash Thirumuruganandham. "Band-Gap Engineering: Lithium Effect on the Electronic Properties of Hydrogenated 3C-SiC (1 1 0) Surfaces." Batteries 8, no. 11 (2022): 247. http://dx.doi.org/10.3390/batteries8110247.

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Silicon carbide has structural strength, high electronic conductivity, low diffusion barrier and high storage capacity, which are suitable for engineering applications such as lithium-ion batteries, electric vehicles, uninterruptible power supplies and SiC diodes. In particular, 3C-SiC monolayers oriented along the (1 1 0) crystallographic direction that could have symmetric surfaces have been poorly studied, as have the effects of surface passivation on their physical and electronic properties. In this work, we investigate the influence of lithium on the electronic properties of hydrogenated

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Castellanos, P., A. Candian, J. Zhen, H. Linnartz, and A. G. G. M. Tielens. "Photoinduced polycyclic aromatic hydrocarbon dehydrogenation The competition between H- and H2-loss." Astronomy & Astrophysics 616 (August 2018): A166. http://dx.doi.org/10.1051/0004-6361/201833220.

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Polycyclic aromatic hydrocarbons (PAHs) constitute a major component of the interstellar medium carbon budget, locking up to 10–20% of the elemental carbon. Sequential fragmentation induced by energetic photons leads to the formation of new species, including fullerenes. However, the exact chemical routes involved in this process remain largely unexplored. In this work, we focus on the first photofragmentation steps, which involve the dehydrogenation of these molecules. For this, we consider a multidisciplinary approach, taking into account the results from experiments, density functional theo

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Chapman, James, Kyoung E. Kweon, Nir Goldman, Nathan Daniel Keilbart, Tae Wook Heo, and Brandon C. Wood. "(Digital Presentation) Predicting Hydrogen Diffusivity in Amorphous Titania Using Markov Chain Kinetic Monte Carlo Simulations." ECS Meeting Abstracts MA2022-01, no. 16 (2022): 1009. http://dx.doi.org/10.1149/ma2022-01161009mtgabs.

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Understanding hydrogen transport is vital to industries focused on discovering new materials for energy storage and corrosion mitigation. However, knowledge of the physical nature of hydrogen’s diffusion pathways is often limited, especially for materials that exhibit a multitude of phases/defect classes. These materials typically have three rate-limiting structural domains: (1) bulk (2) grain boundaries, and (3) surfaces. In this work we have chosen to study hydrogen diffusion through titania due to its importance in the aforementioned application spaces. Here, we aim to understand diffusion

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Chen, Tao, and Aigen Li. "Synthesizing carbon nanotubes in space." Astronomy & Astrophysics 631 (October 18, 2019): A54. http://dx.doi.org/10.1051/0004-6361/201935789.

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Context. As the fourth most abundant element in the universe, carbon (C) is widespread in the interstellar medium (ISM) in various allotropic forms (e.g. fullerenes have been identified unambiguously in many astronomical environments, the presence of polycyclic aromatic hydrocarbon molecules in space has been commonly acknowledged, and presolar graphite, as well as nanodiamonds, have been identified in meteorites). As stable allotropes of these species, whether carbon nanotubes (CNTs) and their hydrogenated counterparts are also present in the ISM or not is unknown. Aims. The aim of the presen

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Tieppo, N., P. Redondo, F. Pauzat, O. Parisel, J. C. Guillemin, and Y. Ellinger. "Building formamide and N-substituted formamides from isocyanates on hydrogenated water ices." Astronomy & Astrophysics 695 (March 2025): A133. https://doi.org/10.1051/0004-6361/202450614.

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Context. Many complex organic molecules (COMs) observed in the interstellar medium (ISM) are probably not formed in the gas phase. A large consensus has developed that it could be related to the icy surfaces in this environment. Aims. We investigate the process of building N-substituted formamides in the ISM by successive additions of atomic hydrogen to isocyanates. The key point is to see whether the pre-adsorption of the atomic hydrogen on the ice surface is a driving vector as it is for the formation of CH3OH from CO. Methods. We use quantum numerical simulations, namely density functional

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Uprety, Roshika, Rabin Ghimire, Pima Gharti Magar, et al. "Study of the molecular structure, electronic structure, spectroscopic analysis and thermodynamic properties of dibenzofuran using first principles." Journal of Nepal Physical Society 10, no. 2 (2024): 8–18. https://doi.org/10.3126/jnphyssoc.v10i2.79470.

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This study examines the different properties of dibenzofuran using density functional theory (DFT) B3LYP/6-311G(d, p) basis set. In dibenzofuran molecules, seven steps are required to establish an optimized energy setup. The HOMO-LUMO energy gap is found to be 5.028 eV. The value of global reactivity parameters i.e. chemical potential (μ), electronegativity (χ), global hardness (η), global softness (ζ) and electrophilicity (ω) are found to be - 3.751 eV, 3.751 eV, 2.514 eV, 0.398 (eV)-1 and 2.798 eV respectively. The observed energy gap in the DOS spectrum for the dibenzofuran is 4.992 eV whic

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Yang, Tingting, Qian Xue, Xuewei Yu, et al. "DFT Study on Methanol Oxidation Reaction Catalyzed by PtmPdn Alloys." Coatings 12, no. 7 (2022): 918. http://dx.doi.org/10.3390/coatings12070918.

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Pt is widely used as the catalyst for methanol oxidation reaction (MOR) in direct methanol fuel cells (DMFC). However, the high cost and limited supply of pure Pt limit the commercialization of DMFC. Herein, MOR catalyzed by variously designed Pd-doped PtmPdn was studied with the density functional theory (DFT); the PtmPdn(111) surface was chosen since it is the most stable surface among various low-index surfaces. The hydrogens in methyl groups were priorly dehydrogenated on Pt(111), followed by hydrogen in the hydroxyl group. The effects of both the ratio of Pt:Pd and the type of the alloy o

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Wang, Hui. "(Invited) Thermal and Plasmon-Mediated Catalytic Transfer Hydrogenation Reactions on Nanostructured Metal Surfaces." ECS Meeting Abstracts MA2024-01, no. 35 (2024): 1966. http://dx.doi.org/10.1149/ma2024-01351966mtgabs.

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Catalytic hydrogenation reactions play crucial roles in fine chemical production and pharmaceutical synthesis. Compared to direct hydrogenation of organic compounds with pressurized hydrogen gas, catalytic transfer hydrogenation reactions using inexpensive and readily accessible small molecules as hydrogen-donors has been considered as a more versatile, scalable, and sustainable pathway toward enhanced chemoselectivity under mild reaction conditions. Noble metal nanoparticles, especially those within the sub-5 nm size regime, can efficiently catalyze the dehydrogenation of a series of hydrogen

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Almithn, Abdulrahman. "Phosphorus Modification of Iron: Mechanistic Insights into Ammonia Synthesis on Fe2P Catalyst." Molecules 29, no. 8 (2024): 1894. http://dx.doi.org/10.3390/molecules29081894.

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Ammonia (NH3) is a critical chemical for fertilizer production and a potential future energy carrier within a sustainable hydrogen economy. The industrial Haber–Bosch process, though effective, operates under harsh conditions due to the high thermodynamic stability of the nitrogen molecule (N2). This motivates the search for alternative catalysts that facilitate ammonia synthesis at milder temperatures and pressures. Theoretical and experimental studies suggest that circumventing the trade-off between N–N activation and subsequent NHx hydrogenation, governed by the Brønsted–Evans–Polanyi (BEP)

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