Alkaline hydrogen evolution on CO-M@gCN dual-atom catalysts: insights from first-principles calculations
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Keywords:
SADs
DFT
gCN
Hydrogen evolution reaction
Abstract
Dual-atom catalysts (DACs) offer unique opportunities for enhancing electrocatalytic performance through synergistic metal interactions. Herein, we employ spin-polarized density functional theory to investigate Co-M DACs (M = Cr, Mn, Fe, Co, Ni, Cu, Pd, Ru, Ir, Pt) supported on graphitic carbon nitride (gCN) for the hydrogen evolution reaction (HER) in alkaline media. Among the examined systems, CoCr@gCN demonstrates the best performance with a low water dissociation barrier (0.42 eV), nearly thermoneutral hydrogen adsorption (ΔGH* ≈ 0.03 eV), and half-metallic behavior. Electronic descriptors such as iCOHP, Bader charge, and a φ parameter based on metal properties help elucidate activity trends. Systems with φ in the range of 4.5-4.6 exhibit enhanced catalytic properties. Ab initio molecular dynamics simulations confirm the thermal stability of CoCr@gCN at 400 K. This work provides insights into the design of efficient and earth-abundant DACs for sustainable hydrogen production.
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Published
Jul 31, 2025
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How to Cite
Cuc, T. T. K., T. T. T. Duong, H. V. Binh, T. B. Tran, T. H. Ho, B.-T. T. Le, D. K. Hoang, and V. Q. Bui. “Alkaline Hydrogen Evolution on CO-M@gCN Dual-Atom Catalysts: Insights from First-Principles Calculations”. The University of Danang - Journal of Science and Technology, vol. 23, no. 7, July 2025, pp. 62-68, doi:10.31130/ud-jst.2025.23(7).320E.
