Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment

被引：13

作者：

Abolfath, Ramin M. ^{[1
,2
]}

Cho, Kyeongjae ^{[2
,3
]}

机构：

[1] Univ Texas Dallas, Sch Nat Sci & Math, Richardson, TX 75080 USA

[2] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA

[3] Seoul Natl Univ, Sch Mech & Aerosp Engn, Div WCU Multiscale Mech Design, Seoul 151742, South Korea

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 07期

关键词：

GRAPHITE OXIDE; AQUEOUS DISPERSIONS; DIRAC FERMIONS; FORCE-FIELD; REDUCTION; ROUTE; MECHANISMS; EVOLUTION; STATE; GAS;

D O I：

10.1021/jp2107439

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：1820 / 1827

页数：8

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