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On the microscopic mechanism of carbon gasification: a theoretical study

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Frankcombe, Terry; Smith, Sean C

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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.

dc.contributor.authorFrankcombe, Terry
dc.contributor.authorSmith, Sean C
dc.date.accessioned2015-12-10T22:35:43Z
dc.identifier.issn0008-6223
dc.identifier.urihttp://hdl.handle.net/1885/56391
dc.description.abstractIn 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.
dc.publisherPergamon-Elsevier Ltd
dc.sourceCarbon
dc.subjectKeywords: Carbon gasification; Computational chemistry; Energy generation industry; Potential energy surface (PES); Carbon; Coal combustion; Desorption; Electronic structure; Graphite; Microscopic examination; Potential energy; Reaction kinetics; Surface structure; A. Graphitic carbon; B. Gasification; C. Computational chemistry, Modeling; D. Reaction kinetics
dc.titleOn the microscopic mechanism of carbon gasification: a theoretical study
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume42
dc.date.issued2004
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationu4005981xPUB361
local.type.statusPublished Version
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationSmith, Sean C, University of Queensland
local.description.embargo2037-12-31
local.bibliographicCitation.issue14
local.bibliographicCitation.startpage2921
local.bibliographicCitation.lastpage2928
local.identifier.doi10.1016/j.carbon.2004.07.002
dc.date.updated2015-12-09T10:30:04Z
local.identifier.scopusID2-s2.0-4444335519
CollectionsANU Research Publications

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