Density functional study on H2S adsorption on Pd(111) and Pd/γ-Al2O3(110) surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.06.254
Abstract: Abstract Density functional theory is employed to investigate H 2 S adsorption on perfect, defect, step Pd(111) and Pd/γ-Al 2 O 3 (110) surfaces at different coverage. The adsorption of one and two H 2… read more here.
Keywords: adsorption; density functional; adsorption 111; 110 surfaces ... 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
Adsorption of O and Cl on Tl/Si(111)––Suppressed spin polarization via bilayer formation
Sign Up to like & getrecommendations! Published in 2020 at "Surface Science"
DOI: 10.1016/j.susc.2020.121598
Abstract: Abstract Adsorption of O and Cl on Tl/Si(111) is studied using density functional theory. The surface of the Cl-Tl/Si(111) system was found to be metallic while that for O-Tl/Si(111), semiconducting. It is found, however, that… read more here.
Keywords: adsorption 111; spin polarization; formation;
Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111).
Sign Up to like & getrecommendations! Published in 2022 at "Physical review letters"
DOI: 10.1103/physrevlett.130.078001
Abstract: Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in surface sciences and catalysis. Despite its simplicity, it has posed great challenges to theoretical modeling. Pretty much all existing density functionals fail… read more here.
Keywords: adsorption; machine; coverage; adsorption 111 ... See more keywords