Fig 1

The timeline of the development of orbital hybridization in the field of photo-/electrocatalysis."

Fig 2

Three typical types of orbital hybridization."

Table 1

High-performance catalysts designed based on different types of orbital hybridization"

Fig 3

The key role of orbital hybridization in photocatalysts and electrocatalysts."

Fig 4

Classification of orbital hybridization and its application in photo-/electrocatalysis."

Table 2

Different strategies for enhancing the performance of photocatalysts and electrocatalysts"

Fig 5

(a) The total DOS of (MnFeCoNiZn)PS3 and the DOS of the involved elements; (b) The schematic illustrating the d–p orbital hybridization; (c) The DOS of each metal element of (MnFeCoNiZn)PS3; (d, e) Bader charge analysis and differential charge density maps of (MnFeCoNiZn)PS3 and (MnFeCoNi)PS3; (f) Schematic diagram of d orbitals splitting and electronic coupling of Ni–O–Ni, Fe–O–Fe, Fe–O–Ni, Fe–O–Fe&C, and Fe–O–Ni&C. (a−e) Adapted from Wiley Publications publisher [76]; (f) Adapted from Wiley Publications publisher [99]."

Fig 6

(a) Schematic synthesis of Zn1Sn1/SNC DASs; (b) SEM and (c) TEM of Zn1Sn1/SNC DASs; (d) PODS and COHP data of Zn d orbitals and Sn p orbitals; (e) Differential charge density between Zn atom and residual atom in the Zn1Sn1/SNC DACs; (f) The relationship between the adsorption energy of HCOO and p band center of Sn atom; (g) Schematic synthesis of N, F–Co3O4; (h) COHP of Co 3d and O 2p orbitals in N, F–Co3O4; (i) Schematic diagrams of the Co 3d and O 2p band centers in several Co3O4 models; (j) LOM schematic illustrations of OER mechanisms; (k) The LSV curves of N, F–Co3O4 and control samples. (a−f) Adapted from Nature Publications publisher [26]; (g−k) Adapted from Wiley Publications publisher [100]."

Fig 7

(a) Charge density difference of Mo15Se19/NiSe2; (b) COHP of Mo−Se and Ni−Se in Mo15Se19/NiSe2; (c) Corresponding free energy difference for Mo15Se19, NiSe2, and Mo15Se19/NiSe2; (d) Differential charge density distribution and Barder charge analysis of RuOxQDs/GDY; (e) DOS of Ru d orbitals and S p orbitals; (f) Electrochemical performance of Li@RuOxQDs/GDY||S@RuOxQDs/GDY full cells compared with other reported Li−S full cells; (g) PDOS of strain−free GDY and strained GDY/IrCuOx; (h−j) Variations of the states of (h) Cu, (i) Ir, and (j) O elements at different compressive strains. (a−c) Adapted from Wiley Publications publisher [106]; (d−f) Adapted from Wiley Publications publisher [108]; (g−j) Adapted from ACS Publications publisher [109]."

Fig 8

(a) ELF analyses of Ru@PRC; (b) Bader charge transfer on Ru@HC and Ru@PRC models; (c) PDOS of C p orbitals and Ru d orbitals of Ru@PRC and Ru@HC; (d) Schematic synthesis of FeH–N–C; (e) Schematic diagram of d−p orbital hybridization between O and central metal atoms in TM–N–C catalysts; (f–h) DOS of the C p orbitals of *COOH and of the Ag d orbitals of two-vacancies Ag (f), one-vacancy Ag (g), and Ag (h); (i) Simulated positron density distribution of homogeneous vacancies-rich nanosilver. (a−c) Adapted from Wiley Publications publisher [116]; (d−e) Adapted from Wiley Publications publisher [118]; (f−i) Adapted from ACS Publications publisher [119]."

Fig 9

(a) Schematic diagram of charge and discharge process and working mechanism in RT Na–S batteries on Mn–N2O2/CNs and Mn–N2/CNs surface; (b) COHP between Mn in Mn–N2, Mn–N2O2, Mn–N4 phases and S in Na2S; (c) The synthesis process of S@CoSA–N3PS catalyst; (d) DOS of each element in CoSA–N3PS; (e) Comparison of TOF and mass activity of Alk−MXene/FePc and FePc; (f) Schematic of the bonding between Fe and oxygen intermediate in optimized Fe–N4O1 OCquasi; (g) Contrasting the peak power density and specific capacity of Alk-MXene/FePc-based Zn-air battery with other reported. (a, b) Adapted from Wiley Publications publisher [130]; (c, d) Adapted from Wiley Publications publisher [133]; (e−g) Adapted from Wiley Publications publisher [135]."

Fig 10

The key role and challenges of orbital hybridization in photocatalysis and electrocatalysis."