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