Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment

RM Abolfath and K Cho, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 1820-1827 (2012).

DOI: 10.1021/jp2107439

We employ molecular dynamic simulations to study the reduction process of graphene oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature in which abstraction of oxygen is possible with minimum damage to C-sp(2) bonds, hence preserving the integrity of the graphene sheet. Through these studies we find chemical pathways that demonstrate beneficiary mechanisms for the quality of graphene including formation of water as well as suppression of carbonyl pair holes in favor of hydroxyl and epoxide formation facilitated by hydrogen gas in the environment.

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