DFT Study of the BH4 − Hydrolysis on Au(111) Surface
Sign Up to like & getrecommendations! Published in 2022 at "Chemphyschem"
DOI: 10.1002/cphc.202200069
Abstract: Abstract The mechanism of the catalytic hydrolysis of BH4 − on Au(111) as studied by DFT is reported. The results are compared to the analogous process on Ag(111) that was recently reported. It is found… read more here.
Keywords: dft study; bh4 hydrolysis; surface; hydrolysis ... See more keywords
Ag (111) surface for ambient electrolysis of nitrogen to ammonia
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04628-6
Abstract: In this paper, the reaction process of N 2 convert to NH 3 catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation. The charge transfer in the… read more here.
Keywords: nitrogen ammonia; surface ambient; surface; electrolysis nitrogen ... See more keywords
Structures and stabilities of small Co clusters on a Cu(111) surface: A theoretical study
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.05.014
Abstract: Abstract Structures and relative stabilities of small Co n clusters (n = 1–12) on a Cu(111) surface are studied using molecular dynamics simulations. It is shown that the supported clusters are all in two-dimensional island structures of… read more here.
Keywords: clusters 111; surface; small clusters; structures stabilities ... See more keywords
DFT studies of elemental mercury oxidation mechanism by gaseous advanced oxidation method: Co-interaction with H 2 O 2 on Fe 3 O 4 (111) surface
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.07.243
Abstract: Abstract Density functional theory calculations have been carried out for H2O2 and Hg0 co-interaction on Fe3O4 (111) surface. On the Fetet1-terminated Fe3O4 (111) surface, the most favored configurations are H2O2 decomposition and produce two OH… read more here.
Keywords: oxidation; mechanism; surface; fe3o4 111 ... See more keywords
Atomistic processes of boron and nitrogen near the Pt(111) surface
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DOI: 10.1016/j.apsusc.2020.147901
Abstract: Abstract Two-dimensional h-BN is grown by CVD using precursor molecules containing B and N, which then chemically decompose into constituent atoms on catalytic substrates. Using first-principles calculations, we study adsorption, diffusion, and penetration of B… read more here.
Keywords: processes boron; atomistic processes; surface; boron nitrogen ... See more keywords
Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study.
Sign Up to like & getrecommendations! Published in 2021 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2021.131612
Abstract: We use first principle approaches to study the adsorption and catalytic activation mechanism of CO2 on ionic liquids (ILs, [CnMIm]+[Cl]- (n = 0-6)) attached to a Au(111) surface. The adsorption of CO2 at this liquid-solid model interface… read more here.
Keywords: adsorption; liquid; co2; activation ... See more keywords
CO adsorption on a Pt(111) surface partially covered with FeO x nanostructures
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Energy Chemistry"
DOI: 10.1016/j.jechem.2017.02.006
Abstract: The adsorption of CO on Pt group metals, as a most fundamental elementary reaction step, has been widely studied in catalysis and electrocatalysis. Particularly, the structures of CO on Pt(111) have been extensively investigated, owing… read more here.
Keywords: 111 surface; adsorption 111; partially covered; surface partially ... See more keywords
Theoretical study on the synthesis of methane by CO2 hydrogenation on Ni3Fe(111) surface
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Natural Gas Science and Engineering"
DOI: 10.1016/j.jngse.2021.104114
Abstract: Abstract Density functional theory methods are used to explore the possible mechanism of CO2 methanation on Ni3Fe(111) surface. The optimal adsorption site and adsorption energy of all species are determined. Meanwhile, for the adsorption of… read more here.
Keywords: ni3fe 111; co2 methanation; 111 surface;
First-principles and experimental study of CF 2 transformation to CF 3 reaction pathways on KF(111) surface
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DOI: 10.1016/j.mcat.2017.11.001
Abstract: Abstract The surface chemistry of :CF 2 over the KF(111) surface is systematically investigated using periodic, self-consistent, density functional theory (DFT), based on experimental results and elucidated catalysis reaction pathways as a “fluorine pool” mechanism.… read more here.
Keywords: reaction pathways; surface; study; fluorine pool ... See more keywords
Coverage-dependent adsorption, dissociation and aggregation of H2O on the clean and pre-adsorbed oxygen Cu(111) surface: A DFT study
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2017.11.034
Abstract: Abstract Density functional theory calculations have been employed to investigate the adsorption and dissociation of H2O, as well as the aggregation of H2O over the clean and pre-adsorbed oxygen Cu(111) surface at different coverage. As… read more here.
Keywords: adsorbed oxygen; dissociation; surface; h2o ... See more keywords
Nanoscale thin film growth of Au on Si(111)-7 × 7 surface by pulsed laser deposition method
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DOI: 10.1016/j.optmat.2016.09.013
Abstract: Abstract To obtain important information for fabricating atomic-scale Au thin films that are used for biosensors, we have observed the morphology of Au particles adsorbed on a Si(111)-7 × 7 surface, which is supposed to be… read more here.
Keywords: film growth; surface; thin film; film ... See more keywords