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 February 26, 2025
Revised May 22, 2025
Accepted June 16, 2025
Available online December 25, 2025
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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
Cobalt Single Atom Catalysts Supported on Different MXenes for the Alkaline Oxygen Evolution Reaction: First‑Principles Approach
https://doi.org/10.1007/s11814-025-00506-0
Abstract
The development of commercially available water-splitting system is essential to combining green hydrogen production
with renewable energy. In this respect, the replacement of noble-metal electrocatalysts to lower the high cost of materials
is needed. In this study, we introduce the Co single atom catalysts (SACs) supported on different transition metal-based
MXenes (
M2CO2, M = Cr, Hf, Mo, Nb, Ta, Ti, V, W, and Zr) for the efficient oxygen evolution reaction (OER) under alkaline
condition. Using density functional theory (DFT) calculation, we investigated Co/M2CO2 electrochemical activity and
stability. As a result, the Co/V2CO2 catalyst was predicted to possess the best OER activity (
Uonset = 0.96 V), and most of
Co/M2CO2 catalysts showed significant electrochemical stability with highly positive dissolution potentials except for Co/
Zr2CO2, Co/Nb2CO2 Co/Hf2CO2 and Co/Ta2CO2. In addition, we unveiled that charge loss in Co single atom weakens the
oxygen adsorption energies, which can improve the OER activity, via Bader charge analysis. In addition, through the density
of states analysis near the Fermi energy level, we found that higher DOS(density of states) values near the Fermi energy
level correlate with enhanced catalytic activity. Based on the density of states analysis, d-band states of Co single atom were
identified to be tunable with various MXene supports utilization. We believe that this study will provide significant insights
for the future development of next-generation OER catalysts.
