Fig. 6: Analyzes of Mo electronic structure in corresponding reaction transition state.

a–c Ex-situ NEXAFS for the Mo L₃-edge of S/Mo₅N₆, S/MoN, and S/Mo₂N, for varying voltage during a discharge/charge cycle. b–d Charge difference analyzes from configurations of the transition states in the NaS\({\,\!}^{\ast}\) formation step on the three cathode materials, in which yellow-color and cyan iso-surface represent electron accumulation and electron depletion, respectively, and the iso-surface value is 0.0015 e Å⁻³. Color code is the same as for Fig. 5c. e Energy level diagram showing orbital hybridization for adsorption sites and adsorbate. E_F is the Fermi level of the substrate; σ and σ* indicate bonding and anti-bonding states, respectively. f Solid lines represent DOS for S in the red-color circles in Fig. 6b–d. The DOS is projected onto the S 3p state. Dashed lines represent surface Mo d-bands DOS of the three clean molybdenum nitrides surfaces.