Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: Green electrosynthesis of 3,3’-diamino-4,4’-azofurazan energetic materials coupled with energy-efficient hydrogen production over Pt-based catalysts

Fig. 5

a–c The optimized structures of WS2, WS2/Pt SA, and WS2/Pt NC. d–f The 2D differential charge density distributions of WS2, WS2/Pt SA, and WS2/Pt NC. Red and blue area represents electron accumulation and depletion, respectively. PDOS of g Pt 5d for WS2/Pt SA and WS2/Pt NC, h S 3p for WS2, WS2/Pt SA, and WS2/Pt NC. i H* adsorption and j water adsorption/dissociation free energy on different sites of WS2, WS2/Pt SA, and WS2/Pt NC. k Schematic illustration of the alkaline HER mechanism on WS2/Pt1,n.

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