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<p>Motivated by recent advances in transition metal/metal oxide (TMMOs) electrocatalysts, this study employs density functional theory (DFT) to elucidate the oxygen and hydrogen evolution reactions (OER and HER) on Mn-, Co-, and Ni-supported NbO<sub>2</sub> substrates (MNO, CNO, and NNO). We aim to evaluate the electrocatalytic performance of these TMMOs as electrocatalysts for the HER and OER. Our calculations revealed NNO as the most promising catalyst, exhibiting a superior performance with a lower overpotential (<i>η</i><sup><i>OER</i></sup> = 0.60&#xa0;V) than its MNO and CNO counterparts. Among the investigated substrates, NNO demonstrates the most thermodynamically favorable Gibbs free energy for hydrogen adsorption (ΔG<sub>H</sub>=-0.11&#xa0;eV), highlighting its enhanced catalytic suitability for the HER relative to the MNO and CNO counterparts. The Volmer-Heyrovsky mechanism is generally more favorable under conditions of high hydrogen coverage, where H-H recombination proceeds efficiently, compared to the Volmer-Tafel pathway.</p>

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Mechanistic pathways of OER and HER on transition metal-supported NbO2 electrocatalysts: a theoretical study

  • 期刊论文

  • 发表日期：

    2026年3月31日

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  • Qamar Abuhassan,
  • Ghaleb Oriquat,
  • Omayma Salim Waleed,
  • G. PadmaPriya,
  • Subhashree Ray,
  • Y. Sasikumar,
  • Renu Sharma,
  • Saodatkhon Ibragimova,
  • Rafiqjon Kazakov,
  • Zukhra Atamuratova,
  • Mohammad Alsharef

摘要

Motivated by recent advances in transition metal/metal oxide (TMMOs) electrocatalysts, this study employs density functional theory (DFT) to elucidate the oxygen and hydrogen evolution reactions (OER and HER) on Mn-, Co-, and Ni-supported NbO2 substrates (MNO, CNO, and NNO). We aim to evaluate the electrocatalytic performance of these TMMOs as electrocatalysts for the HER and OER. Our calculations revealed NNO as the most promising catalyst, exhibiting a superior performance with a lower overpotential (ηOER = 0.60 V) than its MNO and CNO counterparts. Among the investigated substrates, NNO demonstrates the most thermodynamically favorable Gibbs free energy for hydrogen adsorption (ΔGH=-0.11 eV), highlighting its enhanced catalytic suitability for the HER relative to the MNO and CNO counterparts. The Volmer-Heyrovsky mechanism is generally more favorable under conditions of high hydrogen coverage, where H-H recombination proceeds efficiently, compared to the Volmer-Tafel pathway.