fig4

Figure 4. Catalytic activity revealed by CP-MD calculations. (A) Evolution of the interfacial water-surface distance and hydrogen-bond networks on O- and mixed O/OH-terminated Ti₂C MXenes. Adapted from reference^[60] under CC BY 4.0 License; (B) Constant-potential AIMD trajectories showing Cu-N bond dissociation and subsequent Cu-Cu bond formation during the dynamic sintering of Cu-N-C catalysts. Adapted with permission from reference^[61]. Copyright © 2024, Wiley-VCH GmbH; (C) Gibbs free energy diagram of the regeneration mechanism of Fe-N-C sites in NiFe alloys. Reproduced from reference^[62] under CC BY 3.0 License. CP-MD: Constant-potential molecular dynamics; AIMD: ab initio molecular dynamics; CMD: constrained molecular dynamics.