Coverage-Dependent Adsorption of Phenol on Pt(111) from First Principles
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b07517
Abstract: We quantify the coverage dependence of the adsorbate–adsorbate and metal–adsorbate interactions for phenol on Pt(111) using density functional theory. For the four most favorable adsorption sites, ... read more here.
Keywords: phenol 111; coverage; coverage dependent; dependent adsorption ... See more keywords
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