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. 2019 May 29;6(15):1900140. doi: 10.1002/advs.201900140

Figure 5.

Figure 5

DFT studies for the effect of zinc coordination on electrocatalytic HER activity. a) Calculated PDOS of Zn–MoS2 (MoS–Zn), a 6 × 6 × 1 MoS2 supercell with one Mo atom replaced by a Zn atom. b) The top view of the CoS2ZnN adsorption case 4 on Zn–MoS2 (MoS–CoS–Zn) (see Figures S24 and S25, Supporting Information). c) Calculated PDOS of the CoS2ZnN@Zn–MoS2 (MoS–CoS–Zn) in (b). d) The calculated hydrogen adsorption Gibbs free energy diagram of Zn–MoS2 (MoS–Zn) and CoS2ZnN@Zn–MoS2 (MoS–CoS–Zn) along with Pt for comparison.