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• W2974268408 abstract "Electrocatalysis represents a promising method to generate renewable fuels and chemical feedstock from the carbon dioxide reduction reaction (CO2RR). However, traditional electrocatalysts based on transition metals are not efficient enough because of the high overpotential and slow turnover. MXenes, a family of two-dimensional metal carbides and nitrides, have been predicted to be effective in catalyzing CO2RR, but a systematic investigation into their catalytic performance is lacking, especially on hydroxyl (-OH)-terminated MXenes relevant in aqueous reaction conditions. In this work, we utilized first-principles simulations to systematically screen and explore the properties of MXenes in catalyzing CO2RR to CH4 from both aspects of thermodynamics and kinetics. Sc2C(OH)2 was found to be the most promising catalyst with the least negative limiting potential of -0.53 V vs RHE. This was achieved through an alternative reaction pathway, where the adsorbed species are stabilized by capturing H atoms from the MXene's OH termination group. New scaling relations, based on the shared H interaction between intermediates and MXenes, were established. Bader charge analyses reveal that catalysts with less electron migration in the *(H)COOH → *CO elementary step exhibit better CO2RR performance. This study provides new insights regarding the effect of surface functionalization on the catalytic performance of MXenes to guide future materials design." @default.
• W2974268408 created "2019-09-26" @default.
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• W2974268408 date "2019-09-18" @default.
• W2974268408 modified "2023-10-12" @default.
• W2974268408 title "Catalytic Effect on CO₂ Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes" @default.
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• W2974268408 doi "https://doi.org/10.1021/acsami.9b09941" @default.
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• W2974268408 hasPublicationYear "2019" @default.
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