Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation

被引：6

作者：

Huang, Liangliang ^{[1
]}

Gubbins, Keith E. ^{[2
]}

机构：

[1] Univ Oklahoma, Sch Chem Biol & Mat Engn, Norman, OK 73019 USA

[2] N Carolina State Univ, Chem & Biomol Engn, Raleigh, NC 27695 USA

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2015年 / 229卷 / 7-8期

基金：

美国国家科学基金会;

关键词：

Graphene Oxide; Ammonia; Water; Dissociation; Ab Initio; Density Functional Theory; GRAPHITE OXIDES; MODEL;

D O I：

10.1515/zpch-2014-0621

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：

Interactions of ammonia and water with the oxygen-containing functional groups of graphite oxide have been studied by ab initio density functional theory method. The results show that ammonia can dissociate on the carboxyl, epoxy and hydroxyl groups. The dissociation on the epoxy group is an exothermic reaction with a small activation energy barrier. Water is found to form a hydrogen bond with the carboxyl, epoxy and hydroxyl groups, and thus will block ammonia from interacting with those functional groups. The results in this work provide a fundamental understand of previous experiments about ammonia adsorption on graphene oxidematerials.

引用

页码：1211 / 1223

页数：13

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