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Updated: Mar 28, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Two-Dimensional Metal-Organic TM3(HITP)2 Monolayers as Promising Bifunctional Single-Atom Electrocatalysts for the
Debing Long1, Haoyuan Jiang1, Shirui Zhang1
1School of Physics and Electronic-Information Engineering, Hubei Engineering University, Xiaogan 432000, China.
None:
This work systematically investigates the electrocatalytic performance of two-dimensional (2D) metal-organic frameworks (MOFs) with the general formula TM3(HITP)2, where TM represents 3, 4, and 5d transition metals, as bifunctional single-atom catalysts for both the nitrogen reduction reaction (NRR) and hydrogen evolution reaction (HER). Through high-throughput screening and first-principles calculations, Nb3(HITP)2 and Tc3(HITP)2 demonstrate superior NRR performance, characterized by low limiting potentials (-0.92 and -0.86 V, respectively) and high selectivity against the HER. Additionally, Os3(HITP)2 and Ir3(HITP)2 exhibit outstanding HER catalytic activity, evidenced by near-optimal hydrogen adsorption free energies (ΔG *H = 0) and remarkably low overpotentials (-0.09 and 0.07 V), rivaling the performance of conventional Pt(111) catalysts. All screened catalysts exhibited robust stability in terms of binding energy, cohesive energy, dissolution potential, and thermal stability (verified by ab initio molecular dynamics simulations). This study unveils a class of bifunctional single-atom electrocatalysts for NRR and HER, providing a theoretical foundation for the rational design of multifunctional 2D MOF-based catalysts and promising solutions for sustainable ammonia synthesis and clean energy applications.
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