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. 2014 Apr 29;8(5):5290–5296. doi: 10.1021/nn501434a

Figure 1.

Figure 1

(a) NBO population analysis of six different nonmetallic heteroatoms in graphene matrix. pN and gN represent pyridinic and graphitic type of N, respectively. Inset shows the proposed doping sites for different elements, sites 1 and 2 are the edge and center in-plane sites, respectively, and site 3 is an out-of-plane center site in graphene. (b) The calculated free energy (ΔGH*) diagram for HER at the equilibrium potential (URHE = 0 V) for N- and/or P-doped graphene models. (c) Relationship between ΔGH* and Ediff for various models.