Fig. 5: Density functional theory calculations for the structural configuration and energetic reaction pathways. | Nature Communications

Fig. 5: Density functional theory calculations for the structural configuration and energetic reaction pathways.

From: Fast site-to-site electron transfer of high-entropy alloy nanocatalyst driving redox electrocatalysis

Fig. 5

a The structural configuration of stable adsorption of key intermediates in HER and MOR. From left to right: CH3OH, H2O, CO2, H. Dark green balls = Pt; Gray balls = Fe; Blue balls = Co; Pink balls = Ni; Orange balls = Cu; Red balls = O and White balls = H. b The binding energy mapping of HER. c The energetic pathway of the alkaline HER. d The activation energies of water dissociation. e The energetic pathway of the alkaline MOR. f The energetic pathway of CO poisoning.

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