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

^*Corresponding author for this work

School of Mechanical and Aerospace Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English
Title of host publication	1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09
DOIs	https://doi.org/10.1109/SUPERGEN.2009.5348045
Publication status	Published - 01 Dec 2009
Event	1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09 - Nanjing, China Duration: 06 Apr 2009 → 07 Apr 2009

Conference

Conference	1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09
Country/Territory	China
City	Nanjing
Period	06/04/2009 → 07/04/2009

Keywords

CLC
DFT
FeO
Micro mechanism
Reaction path

ASJC Scopus subject areas

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

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1109/SUPERGEN.2009.5348045

Cite this

@inproceedings{01c5feaa378e4b2e975f63819ebf764b,

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 = "1",

doi = "10.1109/SUPERGEN.2009.5348045",

language = "English",

isbn = "9781424449347",

booktitle = "1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09",

note = "1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09 ; Conference date: 06-04-2009 Through 07-04-2009",

}

Zhang, X, Dong, C, Zhang, J, Jiang, D & Yang, Y 2009, The reaction path of CO and Fe₂O₃ in a chemical-looping combustion system. in 1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09., 5348045, 1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09, Nanjing, China, 06/04/2009. https://doi.org/10.1109/SUPERGEN.2009.5348045

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 - 2009/12/1

Y1 - 2009/12/1

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

UR - http://www.scopus.com/inward/record.url?scp=77951475321&partnerID=8YFLogxK

U2 - 10.1109/SUPERGEN.2009.5348045

DO - 10.1109/SUPERGEN.2009.5348045

M3 - Conference contribution

AN - SCOPUS:77951475321

SN - 9781424449347

BT - 1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09

T2 - 1st International Conference on Sustainable Power Generation and Supply, SUPERGEN '09

Y2 - 6 April 2009 through 7 April 2009

ER -

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

Abstract

Conference

Keywords

ASJC Scopus subject areas

UN SDGs

Access to Document

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Fingerprint

Sustainable Power Generation and Supply (SUPERGEN) 2012 IET International Conf. on

Cite this

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

Abstract

Conference

Keywords

ASJC Scopus subject areas

UN SDGs

Access to Document

Other files and links

Fingerprint

Activities

Sustainable Power Generation and Supply (SUPERGEN) 2012 IET International Conf. on

Cite this

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