Density functional theory study on chlorine corrosion of biomass furnace

Zekang LYU; Shenwei LONG; Guanbing LI; Shengli NIU; Chunmei LU; Kuihua HAN; Yongzheng WANG

doi:10.11949/0438-1157.20190487

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Density functional theory study on chlorine corrosion of biomass furnace

Energy and environmental engineering | 更新时间：2020-06-24

- Density functional theory study on chlorine corrosion of biomass furnace
- CIESC Journal Vol. 70, Issue 11, Pages: 4370-4376(2019)
- 作者机构：
  
  1.School of Energy and Power Engineering, Shandong University, Jinan 250061, Shandong, China
  2.Shandong Fengyuan Biomass Power Co., Ltd., Zaozhuang 277300, Shandong, China
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20190487
  CLC： TK 6
- Received：08 May 2019，
  
  Revised：2019-07-12，
  
  Published：05 November 2019
- 稿件说明：
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吕泽康, 龙慎伟, 李冠兵, 牛胜利, 路春美, 韩奎华, 王永征. 生物质锅炉氯腐蚀的密度泛函理论研究[J]. 化工学报, 2019, 70(11): 4370-4376

LYU Zekang, LONG Shenwei, LI Guanbing, NIU Shengli, LU Chunmei, HAN Kuihua, WANG Yongzheng. Density functional theory study on chlorine corrosion of biomass furnace[J]. CIESC Journal, 2019, 70(11): 4370-4376
吕泽康, 龙慎伟, 李冠兵, 牛胜利, 路春美, 韩奎华, 王永征. 生物质锅炉氯腐蚀的密度泛函理论研究[J]. 化工学报, 2019, 70(11): 4370-4376 DOI： 10.11949/0438-1157.20190487.

LYU Zekang, LONG Shenwei, LI Guanbing, NIU Shengli, LU Chunmei, HAN Kuihua, WANG Yongzheng. Density functional theory study on chlorine corrosion of biomass furnace[J]. CIESC Journal, 2019, 70(11): 4370-4376 DOI： 10.11949/0438-1157.20190487.

摘要

氯气的活化氧化腐蚀是生物质锅炉过热器腐蚀的主要原因之一。为探究活化氧化腐蚀循环中FeCl

与O

的反应机理，本文利用Material Studio中的DMOl

模块，基于密度泛函和过渡态理论，优化了各反应物、产物、中间体和过渡态的几何构型。通过频率分析证实了中间体和过渡态的真实性。结果表明，FeCl

与O

反应生成Fe

的过程中逐次生成3个Cl

分子，其中第三个Cl

逸出生成Fe

需要吸收高达300.4 kJ/mol的能量，为反应路径的速率决定步骤。

Abstract

Activated oxidative corrosion of chlorine is one of the main causes of corrosion in biomass boiler superheaters. To investigate the reaction mechanism of FeCl

and O

in the activated oxidation corrosion cycle

the DMOl

module in Material Studio was used to optimize the geometry of each reactant

product

intermediate and transition state based on density functional theory and transition state theory. The authenticity of the intermediates and transition states was confirmed by frequency analysis. The results show that three Cl

molecules are successively formed during the reaction of FeCl

with O

to form Fe

. The third Cl

escaping to form Fe

needs to absorb up to 300.4 kJ/mol

which is the rate determining step of the reaction pathway.

关键词

Keywords

references

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