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.