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