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

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

doi:10.1109/SUPERGEN.2009.5348045

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

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

Chemical And Process Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution book

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 language	English
Title of host publication	2009 International Conference on Sustainable Power Generation and Supply
Place of Publication	Piscataway, NJ
Publisher	IEEE
ISBN (Print)	9781424449347
DOIs	https://doi.org/10.1109/SUPERGEN.2009.5348045
Publication status	Published - 4 Dec 2009

Keywords

CLC
DFT
FeO
micro mechanism
reaction path

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10.1109/SUPERGEN.2009.5348045

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@inproceedings{d35aa427df8a41feb2ebee0c1b3cae08,

title = "The reaction path of CO and Fe2O3 in a chemical-looping combustion system",

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.",

keywords = "CLC, DFT, FeO, micro mechanism, reaction path",

author = "Xiaolei Zhang and Changqing Dong and Junjiao Zhang and Dalong Jiang and Yongping Yang",

year = "2009",

month = dec,

day = "4",

doi = "10.1109/SUPERGEN.2009.5348045",

language = "English",

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booktitle = "2009 International Conference on Sustainable Power Generation and Supply",

publisher = "IEEE",

}

TY - GEN

T1 - The reaction path of CO and Fe2O3 in a chemical-looping combustion system

AU - Zhang, Xiaolei

AU - Dong, Changqing

AU - Zhang, Junjiao

AU - Jiang, Dalong

AU - Yang, Yongping

PY - 2009/12/4

Y1 - 2009/12/4

N2 - 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.

AB - 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.

KW - CLC

KW - DFT

KW - FeO

KW - micro mechanism

KW - reaction path

U2 - 10.1109/SUPERGEN.2009.5348045

DO - 10.1109/SUPERGEN.2009.5348045

M3 - Conference contribution book

SN - 9781424449347

BT - 2009 International Conference on Sustainable Power Generation and Supply

PB - IEEE

CY - Piscataway, NJ

ER -

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

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Keywords

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