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- W1996521710 endingPage "842" @default.
- W1996521710 startingPage "832" @default.
- W1996521710 abstract "The density functional theory method (M05-2X/6-31G(d)) was used to investigate reaction mechanisms for deoxygenation of graphene oxides (GOs) with hydrazine or heat treatment. Three mechanisms were identified as reducing epoxide groups of GO with hydrazine as a reducing agent. No reaction path was found for the hydrazine-mediated reductions of the hydroxyl, carbonyl, and carboxyl groups of GO. We instead discovered the mechanisms for dehydroxylation, decarbonylation, and decarboxylation using heat 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 an aromatic domain in GO are removed more easily, both kinetically and thermodynamically, than those attached at the edges of an 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." @default.
- W1996521710 created "2016-06-24" @default.
- W1996521710 creator A5057337824 @default.
- W1996521710 creator A5058435271 @default.
- W1996521710 creator A5088024138 @default.
- W1996521710 date "2009-12-04" @default.
- W1996521710 modified "2023-10-17" @default.
- W1996521710 title "Hydrazine and Thermal Reduction of Graphene Oxide: Reaction Mechanisms, Product Structures, and Reaction Design" @default.
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