Overall
- Language
- English
- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
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Received March 21, 2025
Revised August 27, 2025
Accepted September 6, 2025
Available online January 25, 2026
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
Most Cited
Selective Carbon Dioxide‑to‑Formic Acid Conversion via Composition and Vacancy Engineering of MoxNbyV1‑( x+y)Se2 Alloys
https://doi.org/10.1007/s11814-025-00555-5
Abstract
The electrochemical reduction of carbon dioxide (CO2) to formic acid (HCOOH) offers a promising route for sustainable
carbon utilization. Here, we employ density functional theory (DFT) calculations to investigate the catalytic behavior of
multicomponent MoxNbyV1-(x+y)Se2 transition metal chalcogenide alloys. Four representative compositions—Mo-rich, Nbrich,
equimolar, and V-rich—are examined in both pristine and Se-vacancy-engineered forms to elucidate the effects of alloy
composition and local defect structures. Our results show that Se-vacancy formation alters the surface electronic environment
and substantially lower the Gibbs free energy for OCHO adsorption, a key intermediate in the CO2-to-HCOOH pathway.
In particular, the V-rich and Mo-rich alloys with Se vacancies exhibit nearly thermoneutral Gibbs free energies for OCHO adsorption, suggesting an optimal balance between intermediate binding and catalytic turnover. These findings underscores
the synergistic impact of compositional tuning and vacancy engineering in enhancing CO2reduction performance and offers
rational design principles for high-efficiency transition metal chalcogenide-based electrocatalysts.
