Cu metal embedded in oxidized matrix catalyst to promote CO_2 activation and CO dimerization for electrochemical reduction of CO_2

We propose and validate with quantum mechanics methods a unique catalyst for electrochemical reduction of CO_2 (CO_2RR) in which selectivity and activity of CO and C_2 products are both enhanced at the borders of oxidized and metallic surface regions. This Cu metal embedded in oxidized matrix (MEOM) catalyst is consistent with observations that Cu_2O-based electrodes improve performance. However, we show that a fully oxidized matrix (FOM) model would not explain the experimentally observed performance boost, and we show that the FOM is not stable under CO_2 reduction conditions. This electrostatic tension between the Cu^+ and Cu^0 surface sites responsible for the MEOM mechanism suggests a unique strategy for designing more efficient and selective electrocatalysts for CO_2RR to valuable chemicals (HCOx), a critical need for practical environmental and energy applications