Molybdenum Carbide-PtCu Nanoalloy Heterostructures on MOF-Derived Carbon toward Efficient Hydrogen Evolution

In this study, PtCu-Mo2C heterostructure with charge redistribution is investigated via first-principles theoretical calculations. Mo2C can promote the formation of the electron-rich region of PtCu as an active site, displaying an optimized adsorption behavior toward hydrogen in terms of reduced thermodynamic energy barriers. Owing to the attractive density functional theory calculation results, the PtCu-Mo2C heterostructure is fabricated via carbonization of the unique metal-organic framework (MOF) followed by the replacement reduction reaction for the first time. Owing to its swift kinetics and outstanding specific activity, it exhibits high hydrogen evolution reaction (HER) catalytic activity (26 mV @ 10 mA cm(-2)) and superior mass activity (1 A mg(Pt)(-1) at -0.04 V) in acidic media, which is approximately six times that of commercial Pt/C catalysts. The perception of the intrinsic activity origin of the alloy with an excellent structural support can guide the development of Pt-based and other alloy catalysts in future.

Automated summary

This study investigates the charge redistribution in PtCu-Mo2C heterostructure through first-principles theoretical calculations, demonstrating the optimized hydrogen adsorption behavior facilitated by Mo2C. The fabricated PtCu-Mo2C heterostructure shows high hydrogen evolution reaction catalytic activity and superior mass activity in acidic media, indicating potential for the development of Pt-based and other alloy catalysts in the future.