Activation Strategy of MoS₂ as HER Electrocatalyst through Doping-Induced Lattice Strain, Band Gap Engineering, and Active Crystal Plane Design

Doping engineering emerges as a contemporary technique to investigate the catalytic performance of MoS₂. Cation and anion co-doping appears as an advanced route toward electrocatalytic hydrogen evolution reaction (HER). V and N as dopants in MoS₂ (VNMS) build up a strain inside the crystal structure and narrow down the optical band gaps manifesting the shifting of the absorbance band toward lower energy and improved catalytic performance. FE-SEM, HR-TEM, and XRD analysis confirmed that V and N doping decreases agglomeration possibility, particle size, developed strain, and crystal defects during crystal growth. Frequency shift and peak broadening in Raman spectra confirmed the doping induced strain generation in MoS₂ leading to the modification of acidic and alkaline HER (51 and 110 mV @ 10 mAcm⁻², respectively) performance. The improved donor density in VNMS was confirmed by the Mott-Schottky analysis. Enhanced electrical conductivity and optimized electronic structures facilities H* adsorption/desorption in the catalytically active (001) plane of cation and anion co-doped MoS₂.