Density Functional Theory Study of CuAg Bimetal Electrocatalyst for CO2RR to Produce CH3OH

IF 3.8 3区化学 Q2 CHEMISTRY, PHYSICAL

Catalysts Pub Date : 2023-12-20 DOI:10.3390/catal14010007

Sensen Xue, Xingyou Liang, Qing Zhang, Xuefeng Ren, Liguo Gao, Tingli Ma, Anmin Liu

引用次数: 0

Abstract

Converting superfluous CO2 into value-added chemicals is regarded as a practical approach for alleviating the global warming problem. Powered by renewable electricity, CO2 reduction reactions (CO2RR) have attracted intense interest owing to their favorable efficiency. Metal catalysts exhibit high catalytic efficiency for CO2 reduction. However, the reaction mechanisms have yet to be investigated. In this study, CO2RR to CH3OH catalyzed by CuAg bimetal is theoretically investigated. The configurations and stability of the catalysts and the reaction pathway are studied. The results unveil the mechanisms of the catalysis process and prove the feasibility of CuAg clusters as efficient CO2RR catalysts, serving as guidance for further experimental exploration. This study provides guidance and a reference for future work in the design of mixed-metal catalysts with high CO2RR performance.

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用于 CO2RR 生成 CH3OH 的铜银双金属电催化剂的密度泛函理论研究

将多余的二氧化碳转化为高附加值化学品被认为是缓解全球变暖问题的一种切实可行的方法。以可再生电力为动力的二氧化碳还原反应（CO2RR）因其良好的效率而备受关注。金属催化剂在二氧化碳还原反应中具有很高的催化效率。然而，其反应机理还有待研究。本研究从理论上研究了铜银双金属催化 CO2RR 到 CH3OH 的反应。研究了催化剂的构型和稳定性以及反应途径。结果揭示了催化过程的机理，证明了 CuAg 簇作为高效 CO2RR 催化剂的可行性，为进一步的实验探索提供了指导。这项研究为今后设计具有高 CO2RR 性能的混合金属催化剂提供了指导和参考。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Catalysts CHEMISTRY, PHYSICAL-

CiteScore

6.80

自引率

7.70%

发文量

1330

审稿时长

3 months

期刊介绍： Catalysts (ISSN 2073-4344) is an international open access journal of catalysts and catalyzed reactions. Catalysts publishes reviews, regular research papers (articles) and short communications. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.