Fig. 5 | Nature Communications

Fig. 5

From: Electron density modulation of NiCo2S4 nanowires by nitrogen incorporation for highly efficient hydrogen evolution catalysis

Fig. 5The alt text for this image may have been generated using AI.

DFT calculations of NiCo2S4 and N-NiCo2S4. a The top-view structures of N-NiCo2S4 (100) with labeled bond lengths (Å) of Co–S and Co–N bonds. The top-view electron density difference of b NiCo2S4 (100), and c N–NiCo2S4 (100), ranging from −0.1 to 0.1. d Relative energy profiles and the simplified surface structures of the various reaction species along the reaction pathway, including the H* formation process (left panel) and H2 formation process (right panel) in alkaline on the NiCo2S4 (100) and N–NiCo2S4 (100) at electrode potential U = 0 V and USHE = 0.83 V, respectively. R Reactant, RC Reactant Complex, TS Transition State, IM Intermediate, P Product

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