Rational Design and High-throughput Screening of Transition-Metal Dichalcogenides Catalysts for CO2 Electroreduction

被引：0

作者：

Xiao, Yiyang ^{[1
]}

Yang, Yingju ^{[1
,2
]}

Liu, Jing ^{[1
,2
]}

机构：

[1] State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan,430074, China

[2] Shenzhen Institute of Huazhong University of Science and Technology, Shenzhen,518057, China

来源：

Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics | 2024年 / 45卷 / 11期

关键词：

Bioremediation - Cobalt compounds - Design for testability - Electrolytic reduction - Semiconductor doping;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

CO2 electroreduction is a promising CO2 utilization technology, and the key problem lies in the development of high-performance catalysts. In this work, the methodology of density functional theory combined with machine learning was used to investigate the CO2 electroreduction performance of transition metal dichalcogenides and their metal-doping modified derivatives (MS2). The design strategy of MS2-typeCO2 electrocatalysts was proposed for the high-throughput screening of high-performance electrocatalyst. The results show that the MAE of CO and H adsorption energies predicted by machine learning are 0.154 eV and 0.098 eV, respectively. Metal doping can improve the CO2 electroreduction performance of catalysts by regulating the adsorption energy. On the surface of face-centered cubic MS2 catalyst, Fe, Co and Ni are the effective active sites. FexCoyNi1−x−yS2 catalyst with high proportion of active sites can be designed and developed for CO2 electroreduction. This work provide a strategy for the design and development of MS2-type catalysts in the field of CO2 electroreduction. © 2024 Science Press. All rights reserved.

引用

页码：3538 / 3543