Asymmetric Elimination Reaction on Chiral Metal Surfaces.
Sign Up to like & getrecommendations! Published in 2021 at "Advanced materials"
DOI: 10.1002/adma.202104481
Abstract: The production of enantiopure materials and molecules is of uttermost relevance in research and industry in numerous contexts, ranging from non-linear optics to asymmetric synthesis. In the context of the latter, we have investigated dehalogenation,… read more here.
Keywords: pdga 111; 111 surfaces; elimination reaction; reaction ... See more keywords
Temperature and coverage effects on the stability of epitaxial silicene on Ag(111) surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.03.007
Abstract: Abstract Silicene, the single layer of silicon atoms arranged in a honeycomb lattice, has been synthesized in recent experiments and attracted significant attentions. Silicene is promising in future nanoelectronic devices due to its outstanding electronic… read more here.
Keywords: silicene 111; coverage effects; 111 surfaces; temperature coverage ... See more keywords
Static investigation of the small clusters on the Cu(111) and Au(111) surfaces
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2021.06.025
Abstract: Abstract The diffusion properties of small clusters Agn, Cun, and Aun on the Cu(111) and Au(111) surfaces were studied using the molecular statics (MS) in order to understand the atomistic processes underlying the motion. In… read more here.
Keywords: 111 surfaces; diffusion; small clusters; 111 111 ... See more keywords
The catalytic effect of the Au(111) and Pt(111) surfaces to the sodium borohydride hydrolysis reaction mechanism: A DFT study
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2018.06.026
Abstract: Abstract In this research, hydrolysis mechanism of sodium borohydride (NaBH4) have been studied theoretically on Au (111) and Pt (111) noble metal surfaces by periodic density functional theory calculations. Elementary reaction steps have been generated… read more here.
Keywords: energy; 111 surfaces; hydrolysis; 111 111 ... See more keywords
Mechanistic study of methanol synthesis from CO2 hydrogenation on Rh-doped Cu(111) surfaces
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2019.01.009
Abstract: Abstract Self-consistent periodic density functional theory (DFT) calculations were employed to explore the adsorption and reaction mechanisms of CO2 hydrogenation to methanol via the reverse water-gas-shift pathway on Cu(111) and three RhCu(111) surfaces with different… read more here.
Keywords: synthesis; adsorption; 111 surfaces; rh3cu6 111 ... See more keywords
First-principles calculations of electronic properties, surface stability and photocatalytic potentials of seleno-germanates A2GeSe4 (A = Mg; γ-Sr) surfaces for a promising visible light photocatalytic application
Sign Up to like & getrecommendations! Published in 2020 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2020.101799
Abstract: Abstract The four low-index, (100), (101), (110) and (111) surfaces of the A 2 GeSe 4 (A = Mg; γ -Sr) seleno-germanates were studied using the first principles generalised gradient density functional theory approximation. From the optimized… read more here.
Keywords: gese 111; surface; 111 surfaces; density ... See more keywords
C70 self-assembly on In- and Tl-adsorbed Si(111)3×3-Au surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Surface Science"
DOI: 10.1016/j.susc.2016.09.005
Abstract: Abstract Behavior of C 70 fullerenes adsorbed onto the In- and Tl-modified Si(111) 3 × 3 -Au surfaces at room temperature (RT) and 112 K has been studied using scanning tunneling microscopy observations and compared with… read more here.
Keywords: self assembly; microscopy; c70 self; assembly adsorbed ... See more keywords
A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces
Sign Up to like & getrecommendations! Published in 2019 at "Surface Science"
DOI: 10.1016/j.susc.2019.121458
Abstract: Abstract The adsorption of ethanol on Au(100), Au(110) and Au(111) surfaces was studied using electronic structure calculations under the scheme of the density functional theory (DFT) with van der Waals corrections, vdW-DF2 and PBE functionals,… read more here.
Keywords: 100 110; basis set; adsorption; 111 surfaces ... See more keywords
H2 Dissociation on H Precovered Ni(111) Surfaces: Coverage Dependence, Lattice Motion, and Arrangement Effects
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b10166
Abstract: Hydrogen molecule dissociation on metal surfaces is a prototype reaction to study the gas–surface interaction. The dissociation rate constants of H2 on H atom precovered Ni(111) surfaces are calculated using the quantum instanton method in… read more here.
Keywords: precovered 111; dissociation; dissociation rates; 111 surfaces ... See more keywords
Reduction of Oxidized Pd/Ag(111) Surfaces by H2: Sensitivity to PdO Island Size and Dispersion
Sign Up to like & getrecommendations! Published in 2020 at "ACS Catalysis"
DOI: 10.1021/acscatal.0c03037
Abstract: Understanding the migration of species across interfaces in bimetallic systems is key to exploiting their bifunctionality for chemical reactivity and heterogeneous catalysis. The present study demo... read more here.
Keywords: reduction oxidized; sensitivity pdo; oxidized 111; 111 surfaces ... See more keywords
A new on-surface synthetic pathway to 5-armchair graphene nanoribbons on Cu(111) surfaces.
Sign Up to like & getrecommendations! Published in 2017 at "Faraday discussions"
DOI: 10.1039/c7fd00129k
Abstract: We report a new pathway to fabricate armchair graphene nanoribbons with five carbon atoms in the cross section (5-AGNRs) on Cu(111) surfaces. Instead of using haloaromatics as precursors, the 5-AGNRs are synthesized via a surface… read more here.
Keywords: new surface; graphene nanoribbons; surface; armchair graphene ... See more keywords