Fig. 1: DFT calculations to predict effect of local configurations to HER activity of MoS2. | Nature Communications

Fig. 1: DFT calculations to predict effect of local configurations to HER activity of MoS2.

From: Enhanced performance of in-plane transition metal dichalcogenides monolayers by configuring local atomic structures

Fig. 1

a The most stable structures of MoS2 with 3CoMo−Vs, 3FeMo−Vs, 1VMo, and 1CrMo configurations and the S bonding with H is marked as red circles. b The free energy diagram of corresponding configurations and pristine MoS2. c The correlation between change of Bader charge of local configuration around sulfur atoms and hydrogen adsorption free energy (ΔGH). The dashed line is linearly fitted with R2 = 0.95. The Bader charge changes of d Co atoms, e S1 and next-neighbor S atoms, and f the next-neighbor Mo atoms when 3CoMo−Vs is introduced in the MoS2.

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