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

Frankcombe, T. J., Bhatia, S. K. and Smith, S. C. (2002) Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion. Carbon, 40 13: 2341-2349.


Author Frankcombe, T. J.
Bhatia, S. K.
Smith, S. C.
Title Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion
Journal name Carbon   Check publisher's open access policy
ISSN 0008-6223
Publication date 2002
Sub-type Article (original research)
DOI 10.1016/S0008-6223(02)00147-1
Volume 40
Issue 13
Start page 2341
End page 2349
Total pages 9
Place of publication Oxford, UK
Publisher Pergamon-Elsevier
Collection year 2002
Language eng
Subject C1
250605 Theory of Materials
779901 Air quality
290000 Engineering and Technology
290600 Chemical Engineering
290602 Process Control and Simulation
Abstract 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.
Keyword Chemistry, Physical
Materials Science, Multidisciplinary
Char
Gasification
Computational Chemistry
Reaction Kinetics
Molecular-orbital Methods
Density-functional Theory
2nd-row Elements
Pore Structure
Wave-functions
Hartree-fock
Basis Set
Graphite
Coal
Gasification
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemical Engineering Publications
 
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