Solid-solution-tuned d-band center boosts alkaline hydrogen evolutionOA
d-band center engineering in metal phosphide offers promising avenues to improve hydrogen evolution reaction (HER) activity through electronic modulation. However, precise d-band regulation via theoretically feasible double heteroatom modification remains challenging. This work demonstrates a ternary metal phosphide (Fe_(0.5)V_(0.5)NiP) engineered through Fe/V integration to optimize the d-band center of nickel phosphide (Ni_(2)P). Combined experimental and theoretical analyses reveal that Fe and V synergistically shift the d-band center closer to the Fermi level, thereby balancing absorption/desorption of HER intermediates. Notably, V significantly reduces water dissociation energy barriers, while Fesingle bondV cooperation optimizes hydrogen-adsorption Gibbs free energy. The Fe_(0.5)V_(0.5)NiP achieves exceptional alkaline HER performance, delivering overpotentials of 67.9 mV (10 mA/cm^(2)) and 203.1 mV (100 mA/cm^(2)) in 1 mol/L KOH, surpassing the benchmark Pt/C. Remarkably, it maintains stability for 100 consecutive hours without degradation. This work provides atomic-level insights on dual-heteroatom modified d-band tuning and establishes a rational design paradigm for high-performance metal phosphide electrocatalyst.
Saiya Liu;Wenjia Gu;Chunyang Zhang;Kejian Lu;Fei Xue;Maochang Liu
International Research Center for Renewable Energy&State Key Laboratory of Multiphase Flow in Power Engineering,Xi''an Jiaotong University,Xi''an,710049,ChinaInternational Research Center for Renewable Energy&State Key Laboratory of Multiphase Flow in Power Engineering,Xi''an Jiaotong University,Xi''an,710049,ChinaInternational Research Center for Renewable Energy&State Key Laboratory of Multiphase Flow in Power Engineering,Xi''an Jiaotong University,Xi''an,710049,ChinaInternational Research Center for Renewable Energy&State Key Laboratory of Multiphase Flow in Power Engineering,Xi''an Jiaotong University,Xi''an,710049,ChinaInternational Research Center for Renewable Energy&State Key Laboratory of Multiphase Flow in Power Engineering,Xi''an Jiaotong University,Xi''an,710049,ChinaInternational Research Center for Renewable Energy&State Key Laboratory of Multiphase Flow in Power Engineering,Xi''an Jiaotong University,Xi''an,710049,China Suzhou Academy of Xi''an Jiaotong University,Suzhou,215123,Jiangsu,China
化学化工
d-band centerMetal phosphideSolid solutionAlkaline HER electrocatalyst
《Journal of Materiomics》 2026 (1)
P.83-91,9
supported by the National Natural Science Foundation of China(No.52276212)the Natural Science Foundation of Jiangsu Province(No.BK20231211)the China Fundamental Research Funds for the Central Universities.
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