“…The models of Mo 2 C clusters anchored on the basal planes of defect-free graphite are shown in Figure S5, in which the calculated hydrogen adsorption free energies (Δ G H* ) are −0.24, −0.18, −1.09, −0.59, −1.19, and 0.41 eV respectively for the different sites labeled in Figure S5a–f, while the calculated hydrogen adsorption free energies (Δ G H* ) of Mo 2 C anchored on the edges of graphite are −0.01, 0.66, 0.04, 1.25, 1.18, and 3.50 eV for different sites as presented in Figure S6a–f, respectively. The smaller absolute value of Δ G H* results, the more favorable HER thermodynamics . In general, the model of Mo 2 C anchored on the pore in the top layer of the basal plane of graphite stands out as a high-performance electrocatalyst for the HER, in which the Δ G H* values are competitive among the non-noble metal catalysts.…”