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. 2023 Sep 25;10(32):2303677. doi: 10.1002/advs.202303677

Figure 1.

Figure 1

a) Selected snapshots from AIMD trajectories during the process of configurational transformation from end‐on *O2 to side‐on pattern with liquid water phase on FeNC. b) O–O bond length evolution during the AIMD simulation with explicit solvation. Reproduced with permission.[ 57 ] Copyright 2020, American Chemical Society. c) Selected snapshots from AIMD trajectories show an unconventional dissociative ORR pathway that produces pseudo‐adsorbed hydroxide species. d) Probability density distribution of coordination number of O by H (CNO) in Z‐direction, from the three equilibrated AIMD trajectories of *O…OHδ−, *OH…OHδ−, and *…OHδ−, showing the spatial distribution of pseudo‐adsorbed OH. Reproduced with permission.[ 13 ] Copyright 2022, Springer Nature. e) Statistic numbers of H‐bonds between the solvation water and CO2 reactant along the adsorption reaction coordinate at different potentials on FeNC and snapshots of the solvation environment around CO2 before and at TS. f) HOMO and g) spin density distribution of the CO2− anion in a linear or bent configuration. Reproduced with permission.[ 14 ] Copyright 2022, American Chemical Society. h) Evolution of the O‐H distances during proton transfer and the snapshots of the AIMD trajectories for the *COOsH to *COOaH species on Cu metal surfaces. i) Reaction free energy barrier comparison of CO formation form *COOsH and *COOaH. Reproduced with permission.[ 58 ] Copyright 2022, American Chemical Society. j) Charge density difference and k) pDOS and pCOHP comparisons of N2 adsorption with (lower panel) and without (upper panel) water shell. Reproduced with permission.[ 59 ] Copyright 2022, American Chemical Society.