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

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

*Corresponding author for this work

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

2 Citations (Scopus)

Abstract

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 publication1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09
DOIs
Publication statusPublished - 01 Dec 2009
Event1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09 - Nanjing, China
Duration: 06 Apr 200907 Apr 2009

Conference

Conference1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09
CountryChina
CityNanjing
Period06/04/200907/04/2009

Keywords

  • CLC
  • DFT
  • FeO
  • Micro mechanism
  • Reaction path

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Renewable Energy, Sustainability and the Environment

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