Adsorption of CO on single-atom alloy surfaces: A density functional theory study

Abstract

Using DFT-based calculations, the adsorption of CO on single-atom alloy (SAA) surfaces was investigated to explore better catalytic properties of metals for CO₂ reduction reaction (CO₂RR). The adsorption energies of CO on monometallic surfaces and on 72 combinations of SAA surfaces were determined as the computational descriptor in our CO₂ reduction analysis. Based on this descriptor, it was found that eight (8) SAA surfaces, namely Cu-Au(111), Pd-Au(111), Cu-Ag(111), Pd-Ag(111), Ag-Cu(111), Au-Cu(111), Pd-Cu(111), and Pt-Cu(111) can potentially facilitate the further reduction of CO₂. Other types of descriptors can be further probed for the performance of these metals to the competing reaction, the hydrogen evolution reaction (HER).