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Bibliographies thématiques / Adsorption, Density Functional Theory

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Articles de revues

Littérature scientifique sur le sujet « Adsorption, Density Functional Theory »

Auteur : Grafiati

Publié le 9 mars 2023

Mis à jour le 10 mars 2023

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Articles de revues sur le sujet "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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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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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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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 th

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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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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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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 adsorpti

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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 r

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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 investig

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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 act

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