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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(s) 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
Publication date 2002
Volume number 40
Issue number 13
ISSN 0008-6223
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(s) 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
 
Related Links
Link Description
http://dx.doi.org/10.1016/S0008-6223(02)00147-1  
Go to link with your UQ access privileges  		 Article DOI - full text from publisher  
http://www.sciencedirect.com/science/journal/00086223  
Go to link with your UQ access privileges  		 Journal web site  
 
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