期刊
CARBON
卷 40, 期 13, 页码 2341-2349出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0008-6223(02)00147-1
关键词
char; gasification; computational chemistry; reaction kinetics
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.
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