Homonuclear multi-atom catalysts for CO electroreduction: a comparison density functional theory study with their single-atom counterparts
The development of efficient electrocatalysts for the CO 2 reduction reaction (CO 2 RR) is essential to mitigate global energy and environmental problems. Single-atom catalysts (SACs) have become an emerging frontier in the CO 2 RR because of the high utilization of noble metals, but they suffer fro...
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Published in | Journal of materials chemistry. A, Materials for energy and sustainability Vol. 11; no. 46; pp. 25662 - 2567 |
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Main Authors | , , , , |
Format | Journal Article |
Published |
28.11.2023
|
Online Access | Get full text |
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Summary: | The development of efficient electrocatalysts for the CO
2
reduction reaction (CO
2
RR) is essential to mitigate global energy and environmental problems. Single-atom catalysts (SACs) have become an emerging frontier in the CO
2
RR because of the high utilization of noble metals, but they suffer from poor selectivity toward high-order hydrocarbons. Herein, using density functional theory calculations, we predict that homonuclear double-atom and triple-atom catalysts supported by two-dimensional Mo
2
CO
2
exhibit superior catalytic performance for the CO
2
RR compared to their single-atom counterparts. We show that the multi-nuclear reaction centers on multi-atom catalysts boost the adsorption of key CO
2
RR intermediates, such as *HCOO and *CH, enabling selective reduction toward the CH
4
product at ultralow overpotentials. Besides, C-C coupling can also be facilitated on multi-nuclear sites, which enables an efficient production of the C
2
H
5
OH product. This work lays a foundation for the future development of multi-atom catalysts for the CO
2
RR.
Multi-nuclear reaction centers on homonuclear multi-atom catalysts are designed to boost the CO
2
RR, outperforming their single-atom counterparts. |
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Bibliography: | https://doi.org/10.1039/d3ta05498e Electronic supplementary information (ESI) available. See DOI |
ISSN: | 2050-7488 2050-7496 |
DOI: | 10.1039/d3ta05498e |