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Rational design of copper-based single-atom alloy catalysts for electrochemical CO_(2)reduction

Nano Research 2022年第8期15卷 7116-7123页

作者： Jian-Chao Jiang Jun-Chi Chen Meng-die Zhao Qi Yu Yang-Gang Wang Jun Li School of Materials Science and Engineering and Shaanxi Laboratory of CatalysisShaanxi University of TechnologyHanzhong 723001China Department of Chemistry and Guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055China Department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education Tsinghua UniversityBeijing 100084China

Electrochemical CO_(2)-reduction reaction(CO_(2)RR)is a promising way to alleviate energy crisis and excessive carbon *** Cu-based electrocatalysts have been considered for CO_(2)RR to generate hydrocarbons and ***,the application of Cu electrocatalysts has been restricted by a high onset potential for CO_(2)RR and low *** this study,we have designed a series of Cu-based single-atom alloy catalysts(SAAs),denoted as TM1/Cu(111),by doping isolated 3dtransition metal(TM)atom onto the Cu(111)*** theoretically evaluated their stability and investigated the activity and selectivity toward CO_(2)*** to the pure Cu catalyst,the majority TM1/Cu(111)catalysts are more favorable for hydrogenating CO_(2)and can efficiently avoid the hydrogen-evolution reaction due to the strong binding of carbonaceous *** on the density functional theory calculations,instead of the HCOOH or CO products,the initial hydrogenation of CO_(2)on SAAs would form the*CO intermediate,which could be further hydrogenated to produce *** addition,we have identified the bond angle of adsorbed*CO_(2)can describe the CO_(2)activation ability of TM1/Cu(111)and the binding energy of*OH can describe the CO_(2)RR activity of TM1/Cu(111).We speculated that the V/Cu(111)can show the best activity and selectivity for CO_(2)RR among all the 3d-TM-doped TM1/Cu(111).This work could provide a rational guide to the design of new type of single-atom catalysts for efficient CO_(2)RR.

关键词： CO_(2)electrochemical reduction Cu single-atom alloy catalysts density functional theory

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