Fig. 5 | Nature Communications

Fig. 5

From: Single platinum atoms embedded in nanoporous cobalt selenide as electrocatalyst for accelerating hydrogen evolution reaction

Fig. 5

Density functional theory (DFT) calculations. a Calculated spin density distribution in the Co0.85Se supercell before and after Pt atoms doping. The blue and yellow balls refer to Co and Se atoms. Yellow and cyan isosurfaces represent positive and negative spin densities (0.005 e/Å3), respectively. b Calculated DOS of Co0.85Se and Pt/Co0.85Se. c Calculated adsorption free energy diagrams for the Volmer step on the as-built np-Co0.85Se, Pt (111) and Pt/Co0.85Se models. d Free energy diagrams for hydrogen adsorption at different active sites of Co0.85Se (004), Pt (111), and Pt/Co0.85Se (004)

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