fig2

Figure 2. Effect of material structure on catalytic activity. (A) Electronic-structure modulation induced by Se vacancies in NiSe₂. Adapted from reference^[28] under CC BY license; (B) Vacancy-induced changes in the electronic structure of CoO. Adapted from reference^[29] under CC BY 4.0 License; (C) Axial halogen ligands compete with oxygen-containing intermediates for the Fe dz² orbital. Reproduced with permission from reference^[33]. Copyright © 2026, Royal Society of Chemistry; (D) Schematic illustration of orbital interactions between the NO 2π* antibonding orbital and the Ni 3dxz/3dyz orbitals in Ni₁-NC and Co₁Ni₁-NC. Reproduced with permission from reference^[34]. Copyright © 2024, Wiley-VCH GmbH; (E) Directional charge transfer at the NiCo₂S₄/CoMo₂S₄ heterojunction interface forms highly localized electrophilic and nucleophilic regions. Reproduced with permission from reference^[39]. Copyright © 2025, Wiley-VCH GmbH; (F) Interfacial charge redistribution in the WN/Ni₃N heterostructure. Adapted with permission from reference^[40]. Copyright © 2024, Wiley-VCH GmbH. DOS: Density of states; TDOS: total density of states; PDOS: projected density of states.