Fig. 5: Theoretical simulation of nano-hetero-interfacing. | Nature Communications

Fig. 5: Theoretical simulation of nano-hetero-interfacing.

From: Monometallic interphasic synergy via nano-hetero-interfacing for hydrogen evolution in alkaline electrolytes

Fig. 5: Theoretical simulation of nano-hetero-interfacing.The alt text for this image may have been generated using AI.

(a) Atomic structure models of Ni(OH)2@NiNx-C with two Ni-N coordination. Preferred (b) *H and (c) *OH intermediate adsorption on Ni(OH)2@NiN3-C. (d) Free energy diagram of hydrogen adsorption. (e) PDOS profile of Ni(OH)2@NiN3-C. (f) Relationship between Bader charge of *H adsorption and d-band center with the free energy of Ni(OH)2@NiN3-C and Ni(OH)2. (g) Illustration of interphasic charge transport via Bader charge variation between Ni(OH)2 and NiN3-C phases and Ni(OH)2@NiN3-C. (h) CDD profiles of Ni(OH)2@NiN3-C.

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