fig3

Figure 3. (A and B) Energy and temperature variations of two catalysts over 5 ps at 400 K vs. the AIMD simulation time. Copyright 2021, Springer Nature, Reproduced with permission^[60]; (C) Free energy diagram of HER over TM@GY SACs. Copyright 2021, Elsevier, Reproduced with permission^[62]; (D) Binding energies of various dopant atoms (Zn, Ni, Mn, Fe, Cu, and Co); (E) DOS for Cu-graphdiyne; (F) Gibbs free energy changes of Co-graphdiyne along the CO₂RR pathway. Copyright 2021, American Chemical Society, Reproduced with permission^[63]; (g) γ-Al₂O₃ (110) and γ-Al₂O₃ (100) crystal surface structures; (H) Surface free energy of γ-Al₂O₃ (110) and (100) crystal planes at different temperatures; (I) Stability test of Ag/(Al-900) sample; (J) Time dependence of bond lengths (Å) during the AIMD simulation (10,000 fs); (K) Snapshot of single Ag atom on the γ-Al₂O₃ (100) surface at different simulation times. Copyright 2024, Springer Nature, Reproduced with permission^[64]. AIMD: Ab initio molecular dynamics; HER: hydrogen evolution reaction; SACs: single-atom catalysts; DOS: density of states.