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.

利用密度研究了纳米石墨烯-rh络合物（Re（gpy-bpy）（CO）₃ Cl，gpy =纳米石墨烯与吡嗪; bpy = 2,2'-联吡啶）将CO ₂电催化还原为CO的完整机理。功能理论（DFT）计算。反应的自由能，反应的势垒高度，电荷分解分析（CDA），自旋密度和mulliken总数为该催化剂的反应机理以及选择性的起源提供了深刻的见解。质子化然后还原Re（gpy-bpy）（CO）₃ COOH（Re-COOH）先于布朗斯台德酸催化的C-OH键裂解，然后在外部施加电势下释放CO。可以预期，目前的工作将为设计催化剂提供有价值的信息。