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Quantum chemical calculation of the reactions between the side-chain active groups of coal and hydroxyl radical catalyzed by an external electric field

Yu Wang Haitao Li Rongyang Lou Jiachen Wang Minggao Yu

Earth Energy Science2025，Vol.1Issue(2)：P.144-158,15.

Earth Energy Science2025，Vol.1Issue(2)：P.144-158,15.DOI:10.1016/j.ees.2024.12.001

Quantum chemical calculation of the reactions between the side-chain active groups of coal and hydroxyl radical catalyzed by an external electric field

Yu Wang ¹Haitao Li ²Rongyang Lou ³Jiachen Wang ³Minggao Yu²

作者信息

1. State Key Laboratory of Coal Mine Disaster Dynamics and Control,Chongqing University,174 Shazheng Rd.,Chongqing 400044,PR China Jiaojia Gold Mine of Shandong Gold Mining(Laizhou)Co.,Ltd,Laizhou,Shandong 261400,PR China
2. State Key Laboratory of Coal Mine Disaster Dynamics and Control,Chongqing University,174 Shazheng Rd.,Chongqing 400044,PR China National Innovation Center for Industry-Education Integration of Energy Storage Technology,School of Resources and Safety Engineering,Chongqing University,Chongqing 400044,PR China
3. State Key Laboratory of Coal Mine Disaster Dynamics and Control,Chongqing University,174 Shazheng Rd.,Chongqing 400044,PR China
折叠

摘要

关键词

Density function theory/Electrostatic interaction/Frontier orbital theory/Microstructural parameters/Spontaneous combustion of coal

分类

化学化工

引用本文复制引用

Yu Wang,Haitao Li,Rongyang Lou,Jiachen Wang,Minggao Yu..Quantum chemical calculation of the reactions between the side-chain active groups of coal and hydroxyl radical catalyzed by an external electric field[J].Earth Energy Science,2025,1(2):P.144-158,15.

基金项目

supported by the National Natural Science Foundation of China(Grant no.52104181) （Grant no.52104181）

the China Postdoctoral Science Foundation(Grant nos.2021M700565 and 2022T150772). （Grant nos.2021M700565 and 2022T150772）

Earth Energy Science

ISSN：2950-1547

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