Design of Basal Plane Edges in Metal-Doped Nanostripes-Structured MoSe2 Atomic Layers To Enhance Hydrogen Evolution Reaction Activity

Abstract

Hydrogen (H-2) is a clean and renewable energy source with a vital role to reduce global dependence on fossil fuels. H-2 evolution through electrochemical reduction of water is an essential eco-friendly strategy, and cost-effective electro-catalysts are critical for large scale manufacturing. This paper proposes metal (Cu, Fe, and Mn)-doped nanostripes-structured molybdenum selenide (MoSe2) electrocatalysts for the H-2 evolution reaction (HER). For the first time, a solution deposition technique was successfully employed to architect the basal plane edges in nanostripes-structured MoSe2 through metal doping for enhanced HER Cu-doped MoSe2 exhibited similar to 86 mV overpotential with a small Tafel slope (similar to 44 mV/dec) which is greater among the available MoSe2-based catalysts. An outstanding robustness was observed in an acidic medium for constant HER over 20 h. First-principles density function theory (DFT) approximations showed that charge transfer between the doped metal and MoSe2 increased the density of states near the Fermi level, enriching HER. DFT calculations also revealed that Cu-doped MoSe2 have low Gibbs free energy (0.13 eV) for H-2 adsorption. Theoretical approximations, good stability, and nanostripe structures confirmed metal-doped MoSe2 as superior electrocatalysts for large scale H-2 production.