On the microscopic mechanism of carbon gasification: A theoretical study

Frankcombe, Terry J. and Smith, Sean C. (2004) On the microscopic mechanism of carbon gasification: A theoretical study. Carbon, 42 14: 2921-2928. doi:10.1016/j.carbon.2004.07.002

Author Frankcombe, Terry J.
Smith, Sean C.
Title On the microscopic mechanism of carbon gasification: A theoretical study
Journal name Carbon   Check publisher's open access policy
ISSN 0008-6223
Publication date 2004
Sub-type Article (original research)
DOI 10.1016/j.carbon.2004.07.002
Volume 42
Issue 14
Start page 2921
End page 2928
Total pages 8
Place of publication New York, N.Y. U.S.A.
Publisher Pergamon Press/Elsevier
Collection year 2004
Language eng
Subject C1
250603 Reaction Kinetics and Dynamics
780103 Chemical sciences
Abstract In this paper we report the results of ab initio calculations on the energetics and kinetics of oxygen-driven carbon gasification reactions using a small model cluster, with full characterisation of the stationary points on the reaction paths. We show that previously unconsidered pathways present significantly reduced barriers to reaction and must be considered as alternative viable paths. At least two electronic spin states of the model cluster must be considered for a complete description. (C) 2004 Elsevier Ltd. All rights reserved.
Keyword Chemistry, Physical
Materials Science, Multidisciplinary
Graphitic Carbon
Computational Chemistry, Modeling
Reaction Kinetics
Density-functional Theory
Reverse Monte-carlo
Unified Mechanism
Catalyzed Gasification
Dioxide Reaction
Co Desorption
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2005 Higher Education Research Data Collection
Centre for Theoretical and Computational Molecular Science - Publications
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Citation counts: TR Web of Science Citation Count  Cited 31 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 36 times in Scopus Article | Citations
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Created: Wed, 15 Aug 2007, 04:10:11 EST