Fig. 3: HER performance evaluation and DFT calculation of pristine MoS2, VMo-MoS2, and S2Mo-MoS2.
From: Atomic-level polarization in electric fields of defects for electrocatalysis
a Schematic diagram of a micro-electrochemical device. b Polarization curves and (c) Tafel plots of pristine MoS2, VMo-MoS2, and S2Mo-MoS2. The inset in b is the optical image of a micro-electrochemical device. d HER free-energy diagram with detailed ΔGH* values for pristine MoS2, VMo-MoS2 and S2Mo-MoS2. e Total and partial density of states (DOS) of pristine MoS2, VMo-MoS2, and S2Mo-MoS2. The Fermi level is set to zero and denoted by the black dotted line. f–i Charge density distributions for pristine MoS2, VMo-MoS2, S2Mo-MoS2, and SMo-MoS2. By definition, a region with a value of 1.0 denotes ideal charge accumulation, whereas a region with a value near 0.0 signifies a remarkably low charge density.
