摘要
采用密度泛函理论,探究了负载Ca元素的焦炭催化CO还原NO的两种不同反应机理。理论计算结果表明,负载Ca元素的焦炭催化CO还原NO的主要包括NO还原生成N_(2)以及CO与表面O反应生成CO_(2)两部分。通过比较两种焦炭模型还原NO的能垒值,发现负载Ca元素的Armchair型焦炭催化CO还原NO具有更低能垒值。Ca的加入促进了NO还原生成N_(2)的发生。
Two different reaction mechanisms for the catalytic reduction of NO by CO on Ca-doped carbon were investigated using density functional theory in this study.The theoretical calculations results indicate that the catalytic reduction of NO by CO using Cadoped carbon mainly involves the reduction of NO to N_(2) and the reaction of CO with surface O to form CO_(2).By comparing the energy barriers of the two carbon models for the reduction of NO,it was found that the Ca-doped armchair carbon catalyst has a lower barrier for the reduction of NO by CO.The addition of Ca promotes the reduction of NO to N_(2).
作者
郭亚文
王焕然
解达
朱亚明
GUO Yawen;WANG Huanran;XIE Da;ZHU Yaming(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan Liaoning 114000,China;School of Civil Engineering,University of Science and Technology Liaoning,Liaoning Anshan 114000,China;Anshan Steel Group Co.,Ltd.,Anshan Liaoning 11400,China)
出处
《辽宁化工》
2025年第9期1509-1512,共4页
Liaoning Chemical Industry
基金
辽宁科技大学大学生创新创业项目(项目编号:2025-114)
辽宁省教育厅青年项目(项目编号:JYTQN2023237)。
关键词
量子化学
密度泛函理论
NO还原
焦炭
Quantum chemistry
Density functional theory
NO reduction
Coke
