Abstract
A complete mechanism for electrocatalytic reduction of CO2 to CO by nanographene − rhenium complex (Re(gpy-bpy)(CO)3Cl, gpy = nanographene connected with pyrazine; bpy = 2,2’-bipyridyl) was investigated by using density functional theory (DFT) calculations. The reaction free energies, reaction barrier heights, charge decomposition analysis (CDA), spin densities and mulliken populations provide deep insight into the reaction mechanism as well as the origin of selectivity for this catalyst. Protonation and then reduction of Re(gpy-bpy)(CO)3COOH (Re-COOH) precedes Brønsted-acid-catalyzed C − OH bond cleavage and then CO release at external applied potential. It is expected that the present work would provide valuable information for designing catalyst.
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