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Efficient electroreduction of CO2 by single-atom catalysts two-dimensional metal hexahydroxybenzene frameworks: A theoretical study
Applied Surface Science ( IF 6.7 ) Pub Date : 2021-02-24 , DOI: 10.1016/j.apsusc.2021.149389
Guanru Xing , Lin Cheng , Kai Li , Yan Gao , Hao Tang , Ying Wang , Zhijian Wu

Electrochemical CO2 reduction provides a feasible technology for alleviating the energy crisis and global warming, as well as sustainable production of fuels. However, a tremendous challenge is to explore the highly efficient catalysts. Herein, on the basis of density functional theory (DFT) calculations, the catalytic performance of a series of M3(hexahydroxybenzene)2 (M3(HHB)2) complex nanosheets as the CO2 reduction reaction (CO2RR) catalysts was systemically evaluated. The results demonstrated that the catalytic activity of M3(HHB)2 depends on the intensity of interaction between CO2RR intermediates and metal atoms, and can be adjusted by changing the metal atoms. Among the studied candidates, M3(HHB)2 (M = Cr, Mo, Ru, and Rh) are predicted to be potential electrocatalysts toward the CO2RR due to low limiting potential of −0.49, −0.67, −0.63, and −0.68 V, respectively, which are comparable to that of other reported CO2RR catalysts. In particular, CH4 is the favorable product on M3(HHB)2 (M = Cr and Mo) via *HCOO pathway, while the main product of M3(HHB)2 (M = Ru and Rh) is CH3OH via *COOH channel. It is expected that our investigations could provide meaningful guidance for developing CO2RR electrocatalysts.



中文翻译:

单原子催化剂二维金属六羟基苯骨架高效电还原CO 2的理论研究

电化学减少CO 2提供了减轻能源危机和全球变暖以及燃料可持续生产的可行技术。然而,巨大的挑战是探索高效催化剂。在此,基于密度泛函理论(DFT)的计算,作为CO 2还原反应(CO 2 RR)催化剂的一系列M 3(六羟基苯)2(M 3(HHB)2)复合纳米片的催化性能为系统地评估。结果表明,M 3(HHB)2的催化活性取决于CO 2之间的相互作用强度。RR是中间体和金属原子,可以通过改变金属原子来调节。在研究的候选物中,由于-0.49,-0.67,-0.63和-0.33的低极限电势,M 3(HHB)2(M = Cr,Mo,Ru和Rh)有望成为朝向CO 2 RR的潜在电催化剂。-0.68 V,分别与其他报道的CO 2 RR催化剂相当。特别是,CH 4是通过* HCOO途径在M 3(HHB)2(M = Cr和Mo)上的有利产物,而M 3(HHB)2(M = Ru和Rh)的主要产物是CH 3通过* COOH通道进行OH。预期我们的研究将为开发CO 2 RR电催化剂提供有意义的指导。

更新日期:2021-02-26
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