▎ 摘　　要

The density functional theory method (M05-2X/6-31 G(d)) was used to investigate reaction mechanisms for deoxygenation of graphene oxides (GOs) with hydrazine or heat treatment. Three mechanisms were identified hydrazine as a reducing agent. No reaction path was found for the as reducing epoxide groups of GO with the hydrazine-mediated reductions of the hydroxyl, carbonyl, and carboxyl groups of GO. We instead discovered the mechanisms for dehydroxylation, decarbonylation, and decarboxylation using beat treatment. The hydrazine de-epoxidation and thermal dehydroxylation of GO have opposite dependencies on the reaction temperature. In both reduction types, the oxygen functionalities attached to the interior of ail aromatic domain in GO are removed more easily, both kinetically and thermodynamically, than those attached at the edges of all aromatic domain. The hydrazine-mediated reductions of epoxide groups at the edges are suspended by forming hydrazino alcohols. We provide atomic-level elucidation for the deoxygenation of GO, characterize the product structures, and suggest how to optimize the reaction conditions further.