Homonuclear multi-atom catalysts for CO2 electroreduction: a comparison density functional theory study with their single-atom counterparts

The development of efficient electrocatalysts for the CO2 reduction reaction (CO2RR) is essential to mitigate global energy and environmental problems. Single-atom catalysts (SACs) have become an emerging frontier in the CO2RR because of the high utilization of noble metals, but they suffer from poo...

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Bibliographic Details
Published in:Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2023-11, Vol.11 (46), p.25662-25670
Main Authors: Xiao, Jingjing, Liu, Ziyang, Wang, Xinshuang, Li, Fengyu, Zhao, Zhonglong
Format: Article
Language:English
Subjects:
Carbon dioxide
Catalysts
Chemical reduction
Density functional theory
Electrocatalysts
Intermediates
Metals
Noble metals
Nuclear reactions
Reaction centers
Single atom catalysts
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Summary:The development of efficient electrocatalysts for the CO2 reduction reaction (CO2RR) is essential to mitigate global energy and environmental problems. Single-atom catalysts (SACs) have become an emerging frontier in the CO2RR 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 Mo2CO2 exhibit superior catalytic performance for the CO2RR compared to their single-atom counterparts. We show that the multi-nuclear reaction centers on multi-atom catalysts boost the adsorption of key CO2RR intermediates, such as *HCOO and *CH, enabling selective reduction toward the CH4 product at ultralow overpotentials. Besides, C–C coupling can also be facilitated on multi-nuclear sites, which enables an efficient production of the C2H5OH product. This work lays a foundation for the future development of multi-atom catalysts for the CO2RR.
ISSN:2050-7488
2050-7496
DOI:10.1039/d3ta05498e