Abstract
In this study, reaction mechanism of the electrocatalytic reduction of CO2 to C2H5OH over the Si/Cu(111) surface were systematically investigated by using the first-principles calculations. The results show that the introduction of oxyphilic Si atom into Si/Cu(111) surface forms the Siδ+-(Cu6)δ- configuration, which can effectively adsorb CO2 with a considerable adsorption energy. The adsorbed CO2 could be reduced to CO by a unique dissociation adsorption process induced by the aerobic Si center. Compared to the original Cu(111) surface, the introduction of a Si atom is thermodynamically and kinetically beneficial for the dimerization of CO. The presence of an oxyphilic Si atom on the Cu(111) surface can effectively improve the selectivity for ethanol products by forming Si-O bonds on the hydrogenation pathway.
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