Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules

• DOI: 10.1021/acs.jpclett.4c00899
• Publication Date: 2024-05-20T14:07:41Z
• Authors: Magnus A. H. Chri...; Alejandro Peña-To...; Elvar Ö. Jónsson; Hannes Jónsson
• Keywords: Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences

Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity low. Experiments have shown that an admixture of other elements can help, computational screening studies pointed out various promising candidates based on the adsorption single molecule descriptor. Our calculations surfaces where first row transition metal atom replaces Cu show multiple molecules, not just one, bind to substitutional atom. For Fe, Co, Ni atoms, decrease in binding energy found, reverse trend, namely, increasing bond strength, found for V, Cr, Mn three molecules. Magnetic moment, charge, position are also strongly affected by most cases. moment stepwise reduced zero, outward displacement increased.