Fig. 6: First-principles calculations of Co-SAs/NPs@NC-950. | Nature Communications

Fig. 6: First-principles calculations of Co-SAs/NPs@NC-950.

From: Combination of nanoparticles with single-metal sites synergistically boosts co-catalyzed formic acid dehydrogenation

Fig. 6

a Lattice structure of Co-SAs/NPs@NC-950. b PDOS of Co-SAs/NPs@NC-950 and Co SAs. c 3D isosurfaces of charge density differences for HCOOH adsorption on Co-SAs/NPs@NC-950 and Co-SAs. d –pCOHP of the Co−O bond for HCOO adsorption on Co-SAs/NPs@NC-950 (left) and Co-SAs (right). e Reaction pathways of HCOOH dehydrogenation on Co-SAs/NPs@NC-950 and Co-SAs.

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