The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes
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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Cites
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
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CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface
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Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration
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Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution
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Self-citationGoodpaster, J. D., Bell, A. T., & Head-Gordon, M. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b00358 · Cited by 702
Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces
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Cited by
Lim, K. R. G., Handoko, A. D., Nemani, S. K., Wyatt, B., Jiang, H.-Y., Tang, J., Anasori, B., & Seh, Z. W. (2020) · ACS Nano · doi:10.1021/acsnano.0c05482 · Cited by 585
Self-citationRecent Progress in MXene‐Based Materials: Potential High‐Performance Electrocatalysts
Liu, A., Liang, X., Ren, X., Guan, W., Gao, M., Yang, Y., Yang, Q., Gao, L., Li, Y., & Ma, T. (2020) · Advanced Functional Materials · doi:10.1002/adfm.202003437 · Cited by 386
2H-MoS2 on Mo2CTx MXene Nanohybrid for Efficient and Durable Electrocatalytic Hydrogen Evolution
Lim, K. R. G., Handoko, A. D., Johnson, L. R., Meng, X., Lin, M., Subramanian, G. S., Anasori, B., Gogotsi, Y., Vojvodic, A., & Seh, Z. W. (2020) · ACS Nano · doi:10.1021/acsnano.0c08671 · Cited by 267
Self-citationKim, J. Y., Hong, W. T., Phu, T. K. C., Cho, S. C., Kim, B., Baeck, U., Oh, H., Koh, J. H., Yu, X., Choi, C. H., et al. (2024) · Advanced Science · doi:10.1002/advs.202405154 · Cited by 41
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
- Publisher
- American Chemical Society (ACS)
- 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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