Title :
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
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;
Conference_Titel :
Sustainable Power Generation and Supply, 2009. SUPERGEN '09. International Conference on
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-4934-7
DOI :
10.1109/SUPERGEN.2009.5348045
