The reaction path of CO and Fe2O3 in a chemical-looping combustion system

Xiaolei Zhang, Changqing Dong, Junjiao Zhang, Dalong Jiang, Yongping Yang

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

2 Citations (Scopus)


The reaction mechanism of CO and Fe2O3 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 2O3 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, Fe2O3 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.
Original languageEnglish
Title of host publication2009 International Conference on Sustainable Power Generation and Supply
Place of PublicationPiscataway, NJ
ISBN (Print)9781424449347
Publication statusPublished - 4 Dec 2009


  • CLC
  • DFT
  • FeO
  • micro mechanism
  • reaction path

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