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Arce-Ramos Juan Manuel Rugg Graham Genest Alexander Rösch Notker 《Catalysis Letters》2021,151(10):2884-2893
Catalysis Letters - With hybrid DFT calculations applied to periodic models of the bulk MoVNbTeO M1 catalyst, we examined how [TeO]2+ species in the hexagonal channels of this material stabilize... 相似文献
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Guanyu Liu Quang Thang Trinh Haojing Wang Shuyang Wu Juan Manuel Arce-Ramos Michael B. Sullivan Markus Kraft Joel W. Ager Jia Zhang Rong Xu 《Small (Weinheim an der Bergstrasse, Germany)》2023,19(41):2301379
The CO2 electroreduction to fuels is a feasible approach to provide renewable energy sources. Therefore, it is necessary to conduct experimental and theoretical investigations on various catalyst design strategies, such as electronic metal–support interaction, to improve the catalytic selectivity. Here a solvent-free synthesis method is reported to prepare a copper (Cu)-based metal–organic framework (MOF) as the precursor. Upon electrochemical CO2 reduction in aqueous electrolyte, it undergoes in situ decomposition/redeposition processes to form abundant interfaces between Cu nanoparticles and amorphous carbon supports. This Cu/C catalyst favors the selective and stable production of CH4 with a Faradaic efficiency of ≈55% at −1.4 V versus reversible hydrogen electrode (RHE) for 12.5 h. The density functional theory calculation reveals the crucial role of interfacial sites between Cu and amorphous carbon support in stabilizing the key intermediates for CO2 reduction to CH4. The adsorption of COOH* and CHO* at the Cu/C interface is up to 0.86 eV stronger than that on Cu(111), thus promoting the formation of CH4. Therefore, it is envisioned that the strategy of regulating electronic metal–support interaction can improve the selectivity and stability of catalyst toward a specific product upon electrochemical CO2 reduction. 相似文献
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