Table 2 Summary of material descriptors

The rate of lithium-ion interfacial charge transfer at each particle’s surface

The difference of SoL between the particle’s surface and center

Shan et al. [43]

The ease of dendrite formation on the negative electrode

The metal self-diffusion barrier

Jäckle et al. [47, 48]

Effective nucleation and crystal growth processes of metal hydroxides

The ratio of the reaction quotient to the equilibrium constant (Q/K)

Lee et al. [50]

Material properties

The atomic structure units and their coordination method

Wei et al. [55]

HOMO-level renormalization induced by different electrolyte compositions

the dielectric constant (ε) and donor number (DN)

Pande et al. [73]

To explain how Li+ and the solvent interact in electrolytes

The electrostatic potential (ESP) of the solvent

He et al. [71]

Li bond strength

The chemical shift of Li polysulfides in 7Li NMR spectroscopy

Hou et al. [79]

The CO2RR performance

The free energy difference of \(\Delta G\)(^*HOCO) − \(\Delta G\)(^*CO)

Chang et al. [80]

The peak of activity

Atomic oxygen binding

Hwang et al. [81]

Catalytic activity

Adsorption energies of Li and LiO₂

Kim et al. [82]

The electron exchange capacity between two species in the solid–solid interface

The surface acidity

Zhu et al. [83]

The adsorbate–metal interaction

The d-band centre theory

Chen et al. [84]

The oxygen. reduction reaction (ORR)

The rate of ^*O \(\leftrightarrow \) ^*OH process

Luo and Koper [85]

SEI layer performance

HOMO

LUMO

Electron affinity (EA)

Relatice dipole moment

Chemical hardness (\(\eta \))

Halls and Tasaki [86] and Wang et al. [87]

Conductivity

Rate capability

Electronic state on d-orbital

Phase transaction

The coordination environment of transitional metal elements

Marianetti et al. [53] and Maxisch et al. [54]

Thermal stability

Structure stability

The atomic structure unit stability

Brand et al. [56]

Zheng et al. [57]