Reaction-intermediate-induced atomic mobility in heterogeneous metal catalysts for electrochemical reduction of CO.

Improving the activity and selectivity of heterogeneous metal electrocatalysts has been the primary focus of CO electroreduction studies, however, the stability of these materials crucial for practical application remains less understood. In our work, the impact of the reaction intermediates (RIs) on the energetics and mechanism of metal-atom migration is studied with a combination of density functional theory (DFT) and molecular dynamics (AIMD) on pure transition metals Cu, Ag, Au, Pd, as well as three CuPd ( = 1,2, and 3) alloys. Reaction intermediates (RIs) for the CO reduction reaction, H evolution, and O reduction were considered.