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Updated: May 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Lattice matching Fe3P-Cu3P heterointerfaces for efficient hydrogen evolution reaction in alkaline and seawater media
Wenqiang Li1, Jianjun Wang2, Bowen Guo3
1College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, PR China.
Abstract:
The production of hydrogen via water/seawater electrolysis is economically promising but faces challenges due to the insufficient activity and durability of catalysts. Herein, theoretical calculations indicate that Fe3P-Cu3P facilitates charge density redistribution at the heterointerfaces, thereby enhancing adsorption behaviors and speeding up the dynamics of hydrogen evolution reaction (HER). Subsequently, the Fe3P-Cu3P heterointerface on Ni Foam is effectively established through lattice-matching approach. Remarkably, owing to the enhanced intrinsic activity and favorable reaction kinetics, this heterostructure demonstrates outstanding catalytic performance for electrocatalytic HER (40 and 61 mV at 10 mA/cm2) in alkaline fresh and alkaline seawater. Moreover, its superior catalytic stability is verified through cyclic voltammetry (CV) over 3000 cycles and a durability test lasting more than 50 h. Additionally, it demonstrates significant potential application in alkaline water splitting via an integrated solar-to‑hydrogen system. This work provides valuable insights into the development of advanced electrocatalysts featuring heterointerfaces.

