Rationally Tailoring Catalysts for the CO Oxidation Reaction by Using DFT Calculations

The rational design of catalysts by tailoring specific surface sites with different elements could result in catalysts with high activity, selectivity, and stability. In this work, we show that *CO on-top and O* on-top adsorption energies are good descriptors for the catalysis of the CO oxidation reaction (COOR) on pure metals and binary alloys. The observed Brønsted–Evans–Polanyi (BEP) and scaling relations for the COOR on different surfaces are incorporated into a predictive model that uses the binding strength of the four adjacent metal atoms making up the active site for COOR catalysis to estimate reaction and activation energies. The model is used to screen 161 multimetallic catalyst candidates made by combining Ru, Pt, Pd, Cu, and Au at these four sites. The screening and subsequent calculations suggest that Ru-Pt-Cu alloys are good catalysts for the COOR. Our study shows that it is possible to use information from pure metals and binary alloys to predict the catalytic behavior of more complex alloys, and hereby reduce the computational cost of identifying catalyst candidates for COOR.