• 文献标题:   Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment
  • 文献类型:   Article
  • 作  者:   ABOLFATH RM, CHO K
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   1089-5639
  • 通讯作者地址:   Univ Texas Dallas
  • 被引频次:   10
  • DOI:   10.1021/jp2107439
  • 出版年:   2012

▎ 摘  要

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.