UCLA

Since the industrial revolution, the concentration of atmospheric CO2 has drastically risen. Currently, the CO2 reduction reaction (CO2RR) has been extensively studied to convert CO2 into higher values products like CO, formic acid, methane, etc. Industrially, the first step of the CO2RR is to capture the CO2 using some capture agent, typically an amine. However, as these chemicals bind CO2 quite strongly a large amount of thermal energy is required to liberate the CO2. Thus, it has been proposed to directly reduce the capture agent in the general captured CO2 reduction reaction (c-CO2RR). This work is a prospective on Ag that considers different capture agents, proton source effects, and facets. We show that the proton source chosen has a large effect on the reactivity, we show that methanol is predicted to be a competitive capture agent compared to NH3, and we show that steps and kinks sites hinder or do not improve the c-CO2RR. However, overall, we determine that on Ag the HER dominates and therefore, further catalyst development is necessary.