Modulating Interfacial Charge Density of NiP2-FeP2 via Coupling with Metallic Cu for Accelerating Alkaline Hydrogen Evolution

Exploring earth-abundant electrocatalysts with Pt-like performance toward alkaline hydrogen evolution reaction (HER) is extremely desirable for the hydrogen economy but remains challenging. Herein, density functional theory (DFT) predictions reveal that the electronic structure and localized charge density at the heterointerface of NiP2-FeP2 can be significantly modulated upon coupling with metallic Cu, resulting in optimized proton adsorption energy and reduced barrier for water dissociation, synergistically boosting alkaline HER. Motivated by theoretical predictions, we developed a facile strategy to fabricate interface-rich NiP2-FeP2 coupled with Cu nanowires (Cu-NW) grown on Cu foam (NiP2-FeP2/Cu-NW/Cu-f). Benefiting from the superior intrinsic activity, conductivity, and copious active sites, the obtained catalyst exhibited exceptional alkaline HER activity requiring a low overpotential of 23.6 mV at -10 mA/cm(2), surpassing the state-of-the-art Pt. Additionally, a full electrolyzer required a cell voltage of 1.42/1.4 V at 10 mA/cm(2) in alkaline water/seawater with promising stability. This work highlights a design principle for advanced HER catalysts and beyond.

Automated summary

This study successfully developed a NiP2-FeP2/Cu-NW/Cu-f catalyst with superior alkaline HER activity, surpassing the state-of-the-art Pt catalyst. The research also demonstrated that designing catalysts with rich interfaces can enhance the HER reaction.