Abstract
AbstractNowadays, electrochemical reduction of CO2 has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO2, since complicated metal surfaces often result in many different adsorption sites. Based on the density functional theory (DFT) calculations, we performed a computational study on the adsorption of CO2 on the Ag electrode surface. The results show that the adsorption populations of CO2 are extremely sensitive to the adsorption sites. Importantly, we found a new preferable adsorption position which is the step site of the (211) surface, having both oxygen atoms interacting with Ag atoms. Moreover, the adsorption populations were found with the order of (211)>(110)>(111)>(100). Subsequently, the adsorption characteristics were correlated with p orbital energies, the d‐band positions and charge transfers between Ag surfaces and CO2.
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