Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion

被引：49

作者：

Frankcombe, TJ ^{[1
]}

Bhatia, SK

Smith, SC

机构：

[1] Univ Queensland, Dept Chem, Brisbane, Qld 4072, Australia

[2] Univ Queensland, Dept Chem Engn, Brisbane, Qld 4072, Australia

来源：

CARBON | 2002年 / 40卷 / 13期

基金：

澳大利亚研究理事会;

关键词：

char; gasification; computational chemistry; reaction kinetics;

D O I：

10.1016/S0008-6223(02)00147-1

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：

Ab initio calculations have been performed to determine the energetics of oxygen atoms adsorbed onto graphene planes and the possible reaction path extracting carbon atorns in the form of carbon monoxide. Front the energetics it is confirmed that this reaction path will not significantly contribute to the gasification of well ordered carbonaceous chars. Modelling results which explore this limit Lire presented. (C) 2002 Elsevier Science Ltd, All rights reserved.

引用

页码：2341 / 2349

页数：9

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