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

Author

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

Author_Institution

Nat. Eng. Lab. for Biomass Power Generation Equip., North China Electr. Power Univ., Beijing, China

fYear

2009

fDate

6-7 April 2009

Firstpage

1

Lastpage

5

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 Fe₂O₃ 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.

Keywords

carbon compounds; combustion; density functional theory; fuel; iron compounds; reaction kinetics theory; reaction rate constants; B3LYP level; CO; Fe₂O₃; activation energy; chemical looping combustion; density functional theory; fuel reactor; intrinsic reaction coordinate approach; reaction mechanism; reaction path; reaction rate coefficients; transition structures; Bonding; Chemicals; Combustion; Costs; Frequency; Fuels; Geometry; Inductors; Iron; Power generation; CLC; DFT; Fe2O3; Micro mechanism; Reaction path;

fLanguage

English

Publisher

ieee

Conference_Titel

Sustainable Power Generation and Supply, 2009. SUPERGEN '09. International Conference on

Conference_Location

Nanjing

Print_ISBN

978-1-4244-4934-7

Type

conf

DOI

10.1109/SUPERGEN.2009.5348045

Filename

5348045