The reaction path of CO and Fe<sub>2</sub>O<sub>3</sub> in a chemical-looping combustion system
Data(s) |
01/12/2009
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Resumo |
<p>The reaction mechanism of CO and Fe<sub>2</sub>O<sub>3</sub> in a chemical-looping combustion (CLC) was studied based on density functional theory (DFT) at B3LYP level in this paper. The structures of all reactants, intermediate, transition structures and products of this reaction had been optimized and characterized. The reaction path was validated by means of the intrinsic reaction coordinate (IRC) approach. The result showed that the reaction was divided into two steps, the adsorbed CO molecule on Fe <sub>2</sub>O<sub>3</sub> surface formed a medium state with one broken Fe-O bond in step1, and in step2, O atom broken here oxidized a subsequent CO molecule in the fuel reactor. Thus, Fe<sub>2</sub>O<sub>3</sub> molecule transport O from air to oxide CO continually in the CLC process. The activation energy and rate coefficients of the two steps were also obtained.</p> |
Identificador |
http://dx.doi.org/10.1109/SUPERGEN.2009.5348045 http://www.scopus.com/inward/record.url?scp=77951475321&partnerID=8YFLogxK |
Idioma(s) |
eng |
Direitos |
info:eu-repo/semantics/restrictedAccess |
Fonte |
Zhang , X , Dong , C , Zhang , J , Jiang , D & Yang , Y 2009 , The reaction path of CO and Fe 2 O 3 in a chemical-looping combustion system . in 1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09 . , 5348045 , 1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09 , Nanjing , China , 6-7 April . DOI: 10.1109/SUPERGEN.2009.5348045 |
Palavras-Chave | #CLC #DFT #FeO #Micro mechanism #Reaction path #/dk/atira/pure/subjectarea/asjc/2100/2102 #Energy Engineering and Power Technology #/dk/atira/pure/subjectarea/asjc/2100/2105 #Renewable Energy, Sustainability and the Environment |
Tipo |
contributionToPeriodical |