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


Autoria(s): Frankcombe, T. J.; Bhatia, S. K.; Smith, S. C.
Data(s)

01/01/2002

Resumo

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.

Identificador

http://espace.library.uq.edu.au/view/UQ:62296

Idioma(s)

eng

Publicador

Pergamon-Elsevier

Palavras-Chave #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 #C1 #250605 Theory of Materials #779901 Air quality #290000 Engineering and Technology #290600 Chemical Engineering #290602 Process Control and Simulation
Tipo

Journal Article