二氧化碳电催化转化催化剂的智能筛选  

Intelligent Screening of Carbon Dioxide Electrocatalytic Conversion Catalysts

作　　者：程伟杰 郑廷辉 郭文宣 Cheng Weijie;Zheng Tinghui;Guo Wenxuan(College of New Energy and Materials,China University of Petroleum(Beijing),Beijing 102249,China;College of Information Science and Engineering/College of Artificial Intelligence,China University of Petroleum(Beijing),Beijing 102249)

机构地区：[1]中国石油大学(北京)新能源于材料学院,北京102249 [2]中国石油大学(北京)信息科学与工程学院,北京102249

出　　处：《山西化工》2023年第12期83-85,共3页Shanxi Chemical Industry

摘　　要：二氧化碳的大量排放对生态环境及人类社会造成严重影响,其捕获、存储、转化受到广泛关注。二氧化碳电催化转化还原制得乙烯不仅能缓解温室效应还能得到石油化工有机基本原料乙烯。电催化CO_(2)还原反应在诸多CO_(2)还原反应中具有较大前景。铜基催化剂相比于其他金属表现出了更高的电催化二氧化碳还原性能,基于密度泛函理论,结合吸附能的计算分析,对CuO进行不同稀土元素的掺杂,计算筛选出高效的二氧化碳电催化催化剂。The massive emission of carbon dioxide has a serious impact on the ecological environment and human society,and its capture,storage,and transformation have received widespread attention.The electrocatalytic conversion and reduction of carbon dioxide to produce ethylene can not only alleviate the greenhouse effect,but also obtain the basic organic raw material ethylene in the petrochemical industry.The electrocatalytic CO2 reduction reaction has great prospects among many CO2 reduction reactions.Copper based catalysts exhibit higher electrocatalytic performance for carbon dioxide reduction compared to other metals.Based on density functional theory and calculation analysis of adsorption energy,CuO was doped with different rare earth elements to select efficient carbon dioxide electrocatalytic catalysts.

关 键 词：电催化还原二氧化碳 稀土元素 铜基催化剂 

分 类 号：O643.36[理学—物理化学]