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<p>With the surging global demand for clean energy, electrochemical water-splitting research has grown in importance, where the oxygen evolution reaction (OER) is a key half-reaction for sustainable energy conversion and storage. This work uses density functional theory (DFT) to systematically study the OER properties of pristine Cr-N-C catalysts and B-doped Cr-N-C systems. The results showed that B doping effectively balances the adsorption energies of reaction intermediates, significantly boosting catalytic performance. Further evaluations of formation energy, d-band center, and Crystal Orbital Hamiltonian Population (COHP) clarify the mechanisms: non-metallic B optimizes Cr active sites electronically, reduces reaction energy barriers, and precisely regulates adsorption strength through Cr d-orbital charge transfer, d-p hybridization, and d-band center modulation. These synergistic effects drive efficient catalytic activity, as reflected by improved OER performance. This study deepens the understanding of Cr-N-C catalysts and lays a theoretical foundation for the rational design of high-efficiency two-dimensional carbon-based electrocatalysts.</p>

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DFT study on B doping concentration-dependent electronic structure and OER catalytic performance of double-vacancy Cr-N-C catalysts

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Tao Zhang,
  • Yan Liang,
  • Zeliang Ju,
  • Jiahao Hu,
  • Hao Peng,
  • Dongwei Ye,
  • Xuyun Zhang,
  • Mingxuan Zhang

摘要

With the surging global demand for clean energy, electrochemical water-splitting research has grown in importance, where the oxygen evolution reaction (OER) is a key half-reaction for sustainable energy conversion and storage. This work uses density functional theory (DFT) to systematically study the OER properties of pristine Cr-N-C catalysts and B-doped Cr-N-C systems. The results showed that B doping effectively balances the adsorption energies of reaction intermediates, significantly boosting catalytic performance. Further evaluations of formation energy, d-band center, and Crystal Orbital Hamiltonian Population (COHP) clarify the mechanisms: non-metallic B optimizes Cr active sites electronically, reduces reaction energy barriers, and precisely regulates adsorption strength through Cr d-orbital charge transfer, d-p hybridization, and d-band center modulation. These synergistic effects drive efficient catalytic activity, as reflected by improved OER performance. This study deepens the understanding of Cr-N-C catalysts and lays a theoretical foundation for the rational design of high-efficiency two-dimensional carbon-based electrocatalysts.