fig12
Figure 12. DFT-calculated local configurations for O2 molecule adsorbed onto the (A) VO site in the BiOBr–VO surface; (B) interfacial Pd site (site 1) and (C) top Pd site (site 2) in the Pd/BiOBr–VO surface; (D) The adsorption energies (Ead) for O2 and toluene absorbed onto the different sites. Reproduced with permission, Copyright 2020, Royal Society of Chemistry[88]. The models for O2 adsorption on (E) c-FePPA and (F) a-FePPA (Fe, orange; C, gray; P, yellow; H, white; O, red; adsorbed O, blue). Reproduced with permission, Copyright 2024, Wiley-VCH[170]. DFT: Density functional theory.
