fig2
From: Computational design of spatially confined triatomic catalysts for nitrogen reduction reaction
Figure 2. (A) Computed the binding energies (ΔEbind) of triple-atoms anchored on C3N3. The grey, blue, and light green are C, N, and metal atoms, respectively; (B) Variations of the temperature (T) and total energies (E); and (C) the distances of Pd-N (dPd-N) and Pd-Pd (dPd-Pd) vs. time for AIMD simulations of Pd3@C3N3; (D) Pd3@C3N3 structures are captured within 10 ps, with the Pd shown in green. AIMD: Ab initio molecular dynamics.
