@article{Liu2026, 
author = {Saiya Liu and Wenjia Gu and Chunyang Zhang and Kejian Lu and Fei Xue and Maochang Liu},
title = {Solid-solution-tuned d-band center boosts alkaline hydrogen evolution},
year = {2026},
journal = {Journal of Materiomics},
volume = {12},
number = {1},
keywords = {d-band center, Metal phosphide, Solid solution, Alkaline HER electrocatalyst},
url = {https://www.sciopen.com/article/10.1016/j.jmat.2025.101100},
doi = {10.1016/j.jmat.2025.101100},
abstract = {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 (Fe0.5V0.5NiP) engineered through Fe/V integration to optimize the d-band center of nickel phosphide (Ni2P). 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 Fe—V cooperation optimizes hydrogen-adsorption Gibbs free energy. The Fe0.5V0.5NiP achieves exceptional alkaline HER performance, delivering overpotentials of 67.9 mV (10 mA/cm2) and 203.1 mV (100 mA/cm2) 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.}
}