Quantum chemical study on formation paths of Na<sub>2</sub>SO<sub>4</sub> in flue gas of Zhundong coal

KANG Zhizhong; SU Yifeng; GAO Manda; SUN Baomin; WANG Di

doi:10.19666/j.rlfd.201711112

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Quantum chemical study on formation paths of Na₂SO₄ in flue gas of Zhundong coal

更新时间：2025-09-28

- Quantum chemical study on formation paths of Na₂SO₄ in flue gas of Zhundong coal
- Thermal Power Generation Vol. 47, Issue 9, Pages: 56-62(2018)
- 作者机构：
  
  华北电力大学电站设备状态监测与控制教育部重点实验室
- 作者简介：
- 基金信息：
- DOI：10.19666/j.rlfd.201711112
  CLC： TQ534.2
- Published Online：03 September 2018，
  
  Published：2018
- 稿件说明：
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KANG Zhizhong, SU Yifeng, GAO Manda, et al. Quantum chemical study on formation paths of Na₂SO₄ in flue gas of Zhundong coal[J]. Thermal power generation, 2018, 47(9): 56-62.
DOI：

KANG Zhizhong, SU Yifeng, GAO Manda, et al. Quantum chemical study on formation paths of Na₂SO₄ in flue gas of Zhundong coal[J]. Thermal power generation, 2018, 47(9): 56-62. DOI： 10.19666/j.rlfd.201711112.

摘要

Na_2SO_4对准东煤锅炉结渣影响较大。为探究准东煤中主要含Na无机物(NaCl和NaOH)气相硫酸盐化生成Na_2SO_4的反应机理

利用Materials Studio的Dmol~3模块

基于密度泛函和过渡态理论

对有气相SO_2或SO_3参与的硫酸盐化过程进行模拟

找到各反应经历的过渡态结构、反应能垒及反应焓变。通过各反应的吉布斯自由能对比分析

找出容易进行的反应路径。分析结论与能量计算一致

验证了过渡态搜索的合理性和正确性。结果表明

有SO_3参与的硫酸盐化反应路径NaCl→NaSO_3Cl→NaHSO_4→Na_2SO_4+HCl是准东煤锅炉烟气中Na_2SO_4的主要形成路径。

Abstract

Sodium sulfate will influence the slagging in boilers firing the Zhundong-coal. In order to explore the reaction mechanism of the sulfation of the main inorganic sodium salts(NaCl and NaOH) in gas phase

a study based on the density functional theory and the transition state theory was performed to simulate the process of the sulfation by Dmol~3 module in Materials Studio. The sulfation process involving SO_2 and SO_3 was simulated to find the structure of each transition state(TS)

energy barrier and enthalpy change of each reaction. Moreover

through comparison of the Gibbs free energy among each reaction

the reaction paths which is easy going were find out. The conclusions of the analysis were in accordance with the energy calculation results

which verified the rationality and correctness of the transition state search. The results show that

in the post-flame of Zhundong-coal-fired boiler

the main sulfation path to form sodium sulfate is the following process with SO_3 participating in: NaCl→NaSO_3 Cl→NaHSO_4→Na_2SO_4+HCl.

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Key Laboratory of Thermal Flow Science and Engineering, Ministry of Education, Xi'an Jiaotong University

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Guangdong Power Grid Corporation Electric Power Science Research Institute

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Quantum chemical study on formation paths of Na2SO4 in flue gas of Zhundong coal

DOI：10.19666/j.rlfd.201711112

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Quantum chemical study on formation paths of Na₂SO₄ in flue gas of Zhundong coal