fig13

Figure 13. DFT calculations showing the energy changes associated with toluene adsorption and C(sp³)–H bond dissociation for the GS and ES of (A) CABB, (B) 1.56% Zn-CABB and (C) 3.13% Fe-CABB; The electron density colored along the (010) plane based on the density difference between the GS and ES, as depicted in (D) CABB, (E) 1.56% Zn-CABB and (F) Fe-CABB. Red circles indicate Br atoms adjacent to the substituent. Reproduced with permission, Copyright 2023, Wiley-VCH^[220]; (G) DFT calculations showing the influence of surface-localized holes on toluene adsorption (E_ads) and C(sp³)–H bond dissociation. Reproduced with permission, Copyright 2022, American Chemical Society^[178]; (H) Geometries and energies of transition state models (TS1, TS2, TS3, and TS4); (I) Calculated energy profiles of toluene adsorbed on different structure models. Reproduced with permission, Copyright 2024, Springer Nature^[36]. DFT: Density functional theory; GS: ground state; ES: excited state; CABB: Cs₂AgBiBr₆; TS: transition state.