Ni-Ag双原子团簇催化甲烷干法重整反应的理论研究  

Theoretical study of dry reforming of methane reaction catalyzed by Ni-Ag diatomic cluster

作　　者：刘佳 慕红梅 张明明 李文雅 李东东 张建辉 LIU Jia;MU Hong-Mei;ZHANG Ming-Ming;LI Wen-Ya;LI Dong-Dong;ZHANG Jian-Hu(Yellow River Basin Ecotope Integration of Industry and Education Research Institute,Lanzhou Resources&Environment Voc-Tech University,Lanzhou 730021,China;School of Chemical Engineering,Guizhou Minzu Unversity,Guiyang 550025,China)

机构地区：[1]兰州资源环境职业技术大学黄河流域生态环境产教融合研究院,兰州730021 [2]贵州民族大学化学工程学院,贵阳550025

出　　处：《原子与分子物理学报》2025年第3期13-20,共8页Journal of Atomic and Molecular Physics

基　　金：甘肃省高等学校创新基金(2021A-254,2022B-293);兰州资源环境职业技术大学黄河流域生态环境产教融合研发基金(HHYF2023-08);兰州资源环境职业技术大学校内课题(X2022F-07)。

摘　　要：甲烷干重整制合成气是将温室气体转换为合成气的有效途径,兼具环境效益和经济效益.本文采用密度泛函理论方法对Ni-Ag双原子团簇催化甲烷干重整反应的体系进行理论研究,对势能面上各驻点进行了全几何参数优化,通过频率分析确认了过渡态,并通过内禀反应坐标方法进行了验证,得出各基元反应的能量最低路径.研究结果对于理解在Ni上引入第二种金属Ag形成双原子团簇催化甲烷干法重整的理论研究有一定的意义,并为下一步实验研究提供理论基础.Dry reforming of methane is an effective way to convert greenhouse gases into syngas,with both environmental and economic benefits.In this paper,the density functional theory method is used to theoretically study the system of Ni-Ag diatomic clusters catalyzed methane dry reforming reaction,the full geometric parameters of each station on the potential energy surface are optimized,the transition state is confirmed by frequency analysis,and the internal reaction coordinate method is verified to obtain the lowest energy path of each primitive reaction.The results are of certain significance for understanding the theoretical study of the introduction of a second metal Ag on Ni to form a diatomic cluster to catalyze methane dry reforming,and provide a theoretical basis for the next experimental research.

关 键 词：甲烷干重整 Ni-Ag双原子团簇 密度泛函理论 活化能 

分 类 号：O643.1[理学—物理化学]