Figure 2
Free energy diagram for HER at equilibrium potential based on DFT calculation for BN nanoribbon (BNNR) with (a) zigzag and (b) armchair edges, (c) small 3 × 3 h-BN island and (d) small 3 × 3 h-BN island with H-terminated nitrogen edges on Au(111) surface. Color (blue for N at edge, red for B at edge and gray for B and N at non-edge) and symbols of lines to show ΔGH(a) are matched with those indicated in the structural models shown below the free energy diagram. Optimized geometries for H(a) at these structures are shown in Supporting Information. Results of bare Au(111) and BNNS/Au(111) are also shown.
