Influence of O2 on the formation of As2O3 by homogeneous reaction with As and AsO in the coal-fired flue gas

YAN Ao; ZHANG Yue; WANG Chun-bo; BAI Tao; ZHAO Bin

Volume 48 Issue 1

Jan. 2020

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YAN Ao, ZHANG Yue, WANG Chun-bo, BAI Tao, ZHAO Bin. Influence of O2 on the formation of As2O3 by homogeneous reaction with As and AsO in the coal-fired flue gas[J]. Journal of Fuel Chemistry and Technology, 2020, 48(1): 11-17.

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YAN Ao, ZHANG Yue, WANG Chun-bo, BAI Tao, ZHAO Bin. Influence of O₂ on the formation of As₂O₃ by homogeneous reaction with As and AsO in the coal-fired flue gas[J]. Journal of Fuel Chemistry and Technology, 2020, 48(1): 11-17.

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Influence of O₂ on the formation of As₂O₃ by homogeneous reaction with As and AsO in the coal-fired flue gas

YAN Ao¹,
ZHANG Yue^{1
,
,},
WANG Chun-bo¹,
BAI Tao²,
ZHAO Bin¹

1.
School of Energy, Power Engineering and Mechanical Engineering, North China Electric Power University, Baoding 071003, China
2.
Department of Power Engineering, Shanxi University, Taiyuan 030013, China

Funds:

National Natural Science Foundation of China 51906070

Key Research and Development (R & D) Projects of Shanxi Province 201803D31027

Basic Research Business Fees of Central Colleges and Universities 2018ZD03

Basic Research Business Fees of Central Colleges and Universities 2019MS093

Research on Key Basic Problems of Efficient Cleaning and Synergy Utilization of Inferior Coal Power Generation LLEUTS-201702

More Information

Corresponding author: ZHANG Yue, E-mail: zhang.yue@ncepu.edu.cn
Received Date: 2019-10-15
Rev Recd Date: 2019-11-21

Available Online: 2021-01-23

Publish Date: 2020-01-10

Abstract

Abstract

The reaction mechanism for the formation of As₂O₃ by the homogeneous reaction of O₂ with As and AsO in the coal-fired flue gas was investigated by the quantum chemical density functional theory. The structure and energy of each reactant, intermediate, transition state and product were determined and the thermodynamic and kinetic analysis was carried out to explore the reaction mechanism. The results show that the maximum reaction energy barriers for the formation of As₂O₃ from As and AsO are 32.9 and 157.2 kJ/mol, respectively. The forward and reverse reaction coefficients all increase with an increase of the reaction temperature in the range of 500-1900 K, although the influence extent of temperature varies with different reactions. For the oxidation of As, the equilibrium constants of two reactions are always greater than 10⁵, indicating that the oxidation of As can be carried out completely and regarded as an irreversible reaction. In contrast, for the oxidation of AsO, the equilibrium constants are always less than 10⁵, indicating that the oxidation of AsO is an incomplete reaction. The equilibrium constant of the As₂O₃(D3H) configuration is extremely low; however, the formation of the As₂O₃(GAUCHE) configuration is a spontaneous process.
- arsenic in flue gas,
- coal combustion,
- homogeneous oxidation,
- reaction mechanism,
- thermodynamics,
- kinetics

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References(24)

References

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