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-sp2 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 epoxy formation facilitated by hydrogen gas in the environment.
@article{arxiv.1112.4546,
title = {Computational studies for reduced graphene oxide in hydrogen-rich environment},
author = {Ramin M. Abolfath and Kyeongjae Cho},
journal= {arXiv preprint arXiv:1112.4546},
year = {2016}
}
Comments
9 pages and 9 figures. Animations and movies are available at: http://qmsimulatorgojpc.wordpress.com/