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Relevant bibliographies by topics / Adsorption, Density Functional Theory

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Journal articles

Academic literature on the topic 'Adsorption, Density Functional Theory'

Author: Grafiati

Published: 9 March 2023

Last updated: 10 March 2023

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Journal articles on the topic "Adsorption, Density Functional Theory"

1

Ravikovitch, Peter I., and Alexander V. Neimark. "Density Functional Theory Model of Adsorption Deformation." Langmuir 22, no. 26 (2006): 10864–68. http://dx.doi.org/10.1021/la061092u.

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2

Schmidt, Matthias. "Density functional theory for random sequential adsorption." Journal of Physics: Condensed Matter 14, no. 46 (2002): 12119–27. http://dx.doi.org/10.1088/0953-8984/14/46/316.

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3

Ahmad Zabidi, Noriza, Nazrul Ahmad Rosli, Hasan Abu Kassim, and Keshav N. Shrivastava. "Density Functional Theory Adsorption of Atoms on Cytosine." Malaysian Journal of Science 29, no. 1 (2010): 62–72. http://dx.doi.org/10.22452/mjs.vol29no1.10.

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4

Karami, A. R. "Density functional theory study of acrolein adsorption on graphyne." Canadian Journal of Chemistry 93, no. 11 (2015): 1261–65. http://dx.doi.org/10.1139/cjc-2015-0267.

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We have used density functional theory to study the effect of acrolein adsorption on the electronic properties of graphyne. It is found that the acrolein molecule is physisorbed on graphyne sheets with small adsorption energy and large adsorption distance. Mulliken charge analysis indicates that charge is transferred from the acrolein molecule to the graphyne sheets. In the presence of this charge donor molecule, α- and β-graphyne with semimetallic properties and γ-graphyne with semiconducting property become n-type semiconductors. The sensitivity of the electronic properties of graphyne to the presence of acrolein indicates that graphyne sheets are appropriate materials to use as a sensor for acrolein detection.

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5

Manzhos, Sergei, and Konstantinos Kotsis. "Adsorption and Light Absorption Properties of 2-Anthroic Acid on Titania: a Density Functional Theory – Time-Dependent Density Functional Theory Study." MRS Advances 1, no. 41 (2016): 2795–800. http://dx.doi.org/10.1557/adv.2016.242.

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ABSTRACTThe adsorption 2-anthroic acid on titania has been shown to result in an interfacial charge transfer band, which makes this a promising interface for dye-sensitized solar cells with direct injection. Here, we model the adsorption of 2-anthroic acid on a TiO2 nanocluster exhibiting a (101)-like interface and compute light absorption properties of this system using for the first time a hybrid functional. The band alignment and the formation of interfacial charge transfer bands proposed in previous experimental and lower-level computational works are confirmed.

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6

Sun, Y., J. Hu, H. Jin, G. Yang, and J. He. "Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach." Journal of Physics: Conference Series 2047, no. 1 (2021): 012016. http://dx.doi.org/10.1088/1742-6596/2047/1/012016.

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Abstract This paper reports the molecular simulation of catalytic adsorption of the model compounds (simulated fatty acid and methanol) via the density functional theory (DFT) approach. The catalyst was prepared from an improved clean wet process using phosphorous rock as the raw materials. The adsorptions of the model compounds on the catalyst were simulated. The associated energies during adsorption were calculated. The proposed the detailed simulation offers great details of molecular adsorptions of the model compounds on the created crystallite lattice surface during adsorption.

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7

FANG, XIAOLIANG, XIAOLI FAN, RUNXIN RAN, and PIN XIAO. "DENSITY FUNCTIONAL THEORY STUDIES ON THE ADSORPTION OF 4-METHYLBENZENETHIOL AND 4-ETHYLBENZENETHIOL MOLECULES ON Au(111) SURFACE." Surface Review and Letters 21, no. 06 (2014): 1450087. http://dx.doi.org/10.1142/s0218625x14500875.

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The nondissociative and dissociated adsorptions of 4-methylbenzenethiol (4-MBT) and 4-ethylbenzenethiol (4-EBT) on Au (111) surface were studied by applying the first-principles method based on density functional theory. The effects of coverage and vdW interactions on adsorptions were investigated. Adsorption energies and tilt angles of both 4-MBT and 4-EBT decrease with the increase of the coverage, and vdW interactions can affect the adsorption configuration and energy. More importantly, in the case of 4-EBT adsorption, we have studied the effects of ethyl group's orientation on the adsorption configuration and energy. Calculation results show that ethyl group's orientation has little effect on the adsorption energy, but changes the tilt angle by around 7°. Our calculations provide a deeper elucidation of the observed adsorption configuration for 4-EBT on Au (111).

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8

Ammar, H. Y., H. M. Badran, Ahmad Umar, H. Fouad, and Othman Y. Alothman. "ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study." Coatings 9, no. 11 (2019): 769. http://dx.doi.org/10.3390/coatings9110769.

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We investigated the detection of chloroform (CHCl3) using ZnO nanoclusters via density functional theory calculations. The effects of various concentrations of CHCl3, as well as the deposition of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations. The calculated difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The results revealed that ZnO nanoclusters with a specific geometry and composition are promising candidates for chloroform-sensing applications.

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9

Prabowo, Wahyu Aji Eko, Supriadi Rustad, T. Sutojo, Nugraha, Subagjo, and Hermawan Kresno Dipojono. "Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation." MATEC Web of Conferences 156 (2018): 06009. http://dx.doi.org/10.1051/matecconf/201815606009.

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Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO) or decarbonylation (DCO) processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT). This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.

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10

Supong, Aola, Upasana Bora Sinha, and Dipak Sinha. "Density Functional Theory Calculations of the Effect of Oxygenated Functionals on Activated Carbon towards Cresol Adsorption." Surfaces 5, no. 2 (2022): 280–89. http://dx.doi.org/10.3390/surfaces5020020.

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The mechanism of adsorption of p-cresol over activated carbon adsorbent and the specific role of oxygen functional groups on cresol adsorption were studied using density functional theory (DFT) calculations. All the energy calculations and geometry optimization pertaining to DFT calculations were done using the B3LYP hybrid functional at basis set 6-31g level of theory in a dielectric medium of ε = 80 (corresponding to water). The interaction of cresol with different activated carbon models, namely pristine activated carbon, hydroxyl functionalized activated carbon, carbonyl functionalized activated carbon, and carboxyl functionalized activated carbon, were considered, and their adsorption energies corresponded to −416.47 kJ/mol, −54.73 kJ/mol, −49.99 kJ/mol, and −63.62 kJ/mol, respectively. The high adsorption energies suggested the chemisorptive nature of the cresol-activated carbon adsorption process. Among the oxygen functional groups, the carboxyl group tended to influence the adsorption process more than the hydroxyl and carbonyl groups, attributing to the formation of two types of hydrogen bonds between the carboxyl activated carbon and the cresol simultaneously. The outcomes of this study may provide valuable insights for future directions to design activated carbon with improved performance towards cresol adsorption.

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