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Cited by 165

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Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes

Chen, Hetian, Handoko, Albertus D., Xiao, Jiewen, Feng, Xiang, Fan, Yanchen, Wang, Tianshuai, Legut, Dominik, Seh, Zhi Wei, Zhang, Qianfan·2019·ACS Applied Materials & Interfaces

Abstract

Electrocatalysis represents a promising method to generate renewable fuels and chemical feedstock from the carbon dioxide reduction reaction (CO 2 RR). 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 CO 2 RR, 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 CO 2 RR to CH 4 from both aspects of thermodynamics and kinetics. Sc 2 C(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 CO 2 RR performance. This study provides new insights regarding the effect of surface functionalization on the catalytic performance of MXenes to guide future materials design.

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Metadata

Authors
Chen, H., Handoko, A. D., Xiao, J., Feng, X., Fan, Y., Wang, T., Legut, D., Seh, Z. W., & Zhang, Q.
Venue
ACS Applied Materials & Interfaces
Published
2019-09-18
Volume
11
Issue
40
Pages
36571-36579
ISSN
  • 1944-8244 (ISSN-L)
  • 1944-8252
OpenAlex
W2974268408
Cited by
165
References
9
FWCI
3.45
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes. https://app.cochat.ai/papers/10.1021/acsami.9b09941
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Chen, H., Handoko, A. D., Xiao, J., Feng, X., Fan, Y., Wang, T., Legut, D., Seh, Z. W., & Zhang, Q. (2019). Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes. ACS Applied Materials & Interfaces. https://doi.org/10.1021/acsami.9b09941

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