Cu纳米粒催化CO_(2)还原反应机理的理论研究  

Theoretical study on the mechanism of CO_(2)reduction catalyzed by Cu nanoparticles

作　　者：吴阳 张靖彬 万栩江 刘向洋 李来才[1] WU Yang;ZHANG Jing-Bin;WAN Xu-Jiang;LIU Xiang-Yang;LI Lai-Cai(College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China)

机构地区：[1]四川师范大学化学与材料科学学院,成都610066

出　　处：《原子与分子物理学报》2023年第2期6-10,共5页Journal of Atomic and Molecular Physics

基　　金：四川省应用基础项目。

摘　　要：此文采用密度泛函理论,研究了Cu_(38)纳米粒催化剂模型,分别研究了CO_(2)和H_(2)O分子在催化剂上不同吸附位,确了稳定的吸附构型,并进一步研究了CO_(2)催化还原反应机理,确定催化剂的活性.本文主要研究催化CO_(2)还原生成CO_(2)过程,研究了两条可行的反应路径,路径I为水分子的H原子直接转移到CO_(2)上,路径II为H原子先迁移到Cu_(38)纳米粒上再转移到CO_(2)上,研究结果发现此步反应机理路径I优先.从微观角度解释了实验研究结果.In this paper,the Cu_(38) nanoparticle catalyst model was studied by using density functional theory,the different adsorption sites of CO_(2) and H_(2)O molecules on the catalyst were studied respectively,the stable adsorption configuration was determined,the mechanism of CO_(2) catalytic reduction was further studied,and the activity of the catalyst was determined.This paper mainly studies the process of catalytic CO_(2) reduction to CO and two feasible reaction paths.Path I is the direct transfer of H atom of water molecule to CO_(2),and path II is the first transfer of H atom to Cu_(38) nanoparticles and then to CO_(2).The results show that the reaction mechanism path I is preferred.The experimental results are explained from the microscopic point of view.

关 键 词：CO_(2)催化 Cu_(38)纳米粒 密度泛函理论 反应机理 

分 类 号：O641.3[理学—物理化学]