Detailed Mechanism for CO Oxidation on AuNi3(111) Extended Surface: A Density Functional Theory Study

The present density functional theory (DFT) calculations have clearly reproduced the experimental phenomena for low-temperature CO oxidation on the AuNi 3 (111) alloy surface. Our results indicate that the AuNi 3 (111) flat surface is also an effective candidate for the catalysis of CO oxidation due to its low activation energy (0.13 eV) compared to Au nanoparticles (0.40 eV), stepped Au(211) (0.46 eV), and supported Au catalysis (0.36∼0.40 eV). Our results also indicate that the catalytic reactivity of CO oxidation is strongly related to the adsorption energy of atomic oxygen, and a possible guide for the design of catalysts is that the metal should have modest adsorption ability for atomic oxygen, like Ni and Pd, rather than too weak, like Pt, or too strong, like Mo.