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On the microscopic mechanism of carbon gasification: a theoretical study

Frankcombe, Terry; Smith, Sean C


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.

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
Source: Carbon
DOI: 10.1016/j.carbon.2004.07.002


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