Fig. 6: Reaction energy diagrams of alkaline HER over the dual Ce1-Ru13 site and over the dual Ru1-Ru13 site.
From: Oxophilic Ce single atoms-triggered active sites reverse for superior alkaline hydrogen evolution
a Surface electrostatic potential distribution of the dual Ce1-Ru13 site. b The Gibbs free energy diagrams for complete hydrogen evolution reaction over the dual Ce1-Ru13 site and the dual Ru1-Ru13 site. c, d Partial density of state (PDOS) of Ru13 nanoclusters in the dual Ce1-Ru13 site and in the dual Ru1-Ru13 site, respectively. e The H adsorption energies on the dual Ce1-Ru13 site and on the dual Ru1-Ru13 site, respectively. The insets of (e) are the ELF pictures of *H on the dual Ce1-Ru13 site and on the dual Ru1-Ru13 site, respectively. f The schematic illustrations for each step of the alkaline HER process over the dual Ce1-Ru13 site and over the dual Ru1-Ru13 site, respectively. The *H2O indicated the adsorbed water molecules on the catalyst. The *H + *OH indicated the adsorbed H and the adsorbed OH on the catalyst, respectively. The *H-OH represented for that the H was still adsorbed on the catalyst while the OH was undergoing the process of desorption.
