Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies
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DOI: 10.1007/s00894-019-4103-7
Abstract: A study on the influence of oxygen vacancies on the anatase (001) surface on the CO2 adsorption process is presented. For its realization, density functional theory (DFT) was used under the Perdew–Burke–Ernzerhof (PBE) generalized gradient… read more here.
Keywords: oxygen; adsorption; adsorption dissociation; co2 ... See more keywords
DFT study of the adsorption and dissociation of 5-hydroxy-3-butanedithiol-1,4-naphthaquinone (Jug-C4-thiol) on Au(111) surface
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DOI: 10.1007/s10450-018-9932-7
Abstract: Density functional theory has been used to investigate the adsorption and dissociation of 5-hydroxy-3-hexanediol-1,4-naphthaquinone (Jug-C4-thiol) at a coverage of p(4 × 4) on a Au(111) surface. Both physisorption and chemisorption processes are investigated. For each process, the… read more here.
Keywords: adsorption dissociation; adsorption; dissociation hydroxy; surface ... See more keywords
The investigation of adsorption and dissociation of H 2 O on Li 2 O (111) by ab initio theory
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DOI: 10.1016/j.apsusc.2017.02.133
Abstract: Abstract The adsorption and dissociation mechanism of H2O molecule on the Li2O (111) surface have been systematically studied by using the density functional theory calculations. The parallel and vertical configurations of H2O at six different… read more here.
Keywords: adsorption dissociation; adsorption; theory; surface ... See more keywords
The adsorption and dissociation of O2 on Pd and Pt modified TaC (1 0 0) surface: A first principles study
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DOI: 10.1016/j.apsusc.2017.12.181
Abstract: Abstract The adsorption and dissociation of O2 on the palladium and platinum modified TaC (1 0 0) surfaces were investigated based on the density functional theory calculations. It is found that the adsorption sites of O2 are… read more here.
Keywords: adsorption dissociation; adsorption; dissociation; surface ... See more keywords
Adsorption and dissociation of NO2 on silicene
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DOI: 10.1016/j.apsusc.2019.143854
Abstract: Abstract Using Density Functional Theory, we have described the full inactivation of NO2 driven by silicene. NO2 is a harmful pollution-generating molecule, causing acid rain. We have studied the minimum energy pathway for the trapping… read more here.
Keywords: dissociation no2; adsorption dissociation; molecule; no2 silicene ... See more keywords
Catalytic activity of Rh /MegO-nanotube for NO adsorption and dissociation: A van der waals density functional study
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DOI: 10.1016/j.apsusc.2020.147179
Abstract: Abstract We have studied the adsorption and dissociation of nitric oxide (NO) on a series of interfaces consisting of a rhodium cluster (Rhn, n = 1–5) and an MgO nanotube, using van der Waals density functional theory… read more here.
Keywords: adsorption dissociation; adsorption; van der; der waals ... See more keywords
First principles calculation of hydrogen adsorption, dissociation and diffusion on Cr/Ni/Mn doped α-Al2O3 (0001) surface
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DOI: 10.1016/j.ijhydene.2020.11.130
Abstract: Abstract Cr, Ni and Mn are common impurities observed in Al2O3 tritium permeation barrier in experiments, to acquire influence of these metal impurities on the interaction of hydrogen isotopes with α-Al2O3 surface, energies and geometric… read more here.
Keywords: adsorption dissociation; 0001 surface; diffusion; al2o3 0001 ... See more keywords
Adsorption and dissociation of H2S on nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations
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DOI: 10.1016/j.surfin.2017.04.004
Abstract: We have investigated the adsorption and dissociation of hydrogen sulfide (H2S) molecule on the pristine and nitrogen-doped TiO2 anatase nanoparticles using first-principles calculations in order to obtain insights into the adsorption behaviors of H2S molecules.… read more here.
Keywords: adsorption dissociation; adsorption; nitrogen doped; tio2 anatase ... See more keywords
Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces
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DOI: 10.1016/j.susc.2016.10.001
Abstract: Abstract Molybdenum carbides are increasingly used in heterogeneously catalyzed hydrogenation reactions, which imply the adsorption and dissociation of molecular hydrogen. Here a systematic density functional theory based study, including or excluding dispersion terms, concerning the… read more here.
Keywords: adsorption dissociation; molecular hydrogen; moc 001; dissociation ... See more keywords
Adsorption and dissociation of NO2 on MoS2 doped with p-block elements
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DOI: 10.1016/j.susc.2021.121893
Abstract: Abstract Nitrogen dioxide (NO 2 ) is a chemical compound produced in large amounts as a byproduct of combustion in vehicles and industrial processes. In its gas form, it is harmful to both human health… read more here.
Keywords: adsorption dissociation; no2 mos2; adsorption; dissociation ... See more keywords
Density Functional Theory Study of Oxygen Adsorption and Dissociation on Lower Miller Index Surfaces of ThN
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c07770
Abstract: Thorium nitride (ThN), a promising metallic nuclear fuel with higher actinide density and higher thermal conductivity, is investigated as a candidate nuclear fuel for the next generation of reactor... read more here.
Keywords: adsorption dissociation; density functional; study oxygen; oxygen adsorption ... See more keywords