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. 2017 Dec 22;3(12):eaao4710. doi: 10.1126/sciadv.aao4710

Fig. 1. N2 dissociation trajectory and energetics on Mo-doped Au(111) surface.

Fig. 1

(A) Periodic slab DFT–predicted stationary and transition-state structures along the MEP for N2 dissociation (only the Au9Mo slab fragments are shown for clarity). (B) Corresponding spin-relaxed ground-state reaction energy curve. The upper red curve in (B) shows evolution of the net spin moment of the system (in μB). (C) Comparison of the DFT effective barrier for N2 dissociation over Mo-doped Au(111) versus over some other metallic surfaces investigated in the literature, plotted against the dissociative adsorption energy [Ru, Cu, Ag, Au, and others (39); Mo and Fe (27); Au-Fe (26)]. (D) Periodic slab DFT spin–constrained energetics, with Sz = 0 and 1. The upper red curve shows the energy splitting between the two spin structures. (E) Same type of curves in (D) for S = 0 and 1 obtained from emb-NEVPT2 (n-electron valence second-order perturbation theory). (F) emb-NEVPT2–predicted ground- and excited-state energy curves for S = 0, showing up to the sixth excited state. Possible lower-barrier trajectories are marked with arrows. Ground- and excited-state effective thermal barriers are shown on the right margin (in eV and kJ/mol).