Fig. 6
Hydrogen atoms absorption sites and catalytic free energies. a, b Hydrogen atom absorption sites of Pt(111) a and Pt38 cluster b. S1–S4 denote the top site, bridge site, hcp site, and fcc site on crystal face (111), respectively. S5 denotes the bridge site at the edge of (111) and (200), and S6 is the bridge site at the edge of adjacent (111) face. c Difference bader charge analysis and difference ΔG energy analysis of Pt38/S-Graphene. The value of Δe in Pt atom can be read from the color bar. The small white balls with number mark the absorption site with the corresponding δG. d Calculated free energy diagram of Pt(111), Pt(111) with negative charge (0.06e/atom), Pt(111) with positive charge (0.06hole/atom), Pt38 and Pt38/S-Graphene. The translucent pink belt denotes the cover range of ΔG of the Pt(111)
