电池
Battery
Lithium-ion/sodium-ion batteries
Electrolyte Environment
Solvation structure, RDF, coordination number, MSD, diffusion coefficient, SSIP/CIP/AGG ratio, ion cluster distribution
Additive/Salt/Solvent Properties
Binding energy, stable configuration, HOMO/LUMO, electrostatic potential (ESP), charge distribution, redox potential, Fukui function, dissociation energy
Electrode Material Properties
DOS/PDOS, band structure, Bader charge, work function, defect formation energy, vacancy formation energy, embedding energy, COHP, surface energy
Molecular-electrode Interactions
Adsorption energy, adsorption configuration, differential charge density, Bader charge transfer, DOS/PDOS, COHP, ELF
Electrolyte-electrode Interface
Double layer structure, z-density, ion/solvent spatial distribution, interfacial potential distribution, solvent orientation, interfacial binding energy
Ion Migration
Ion migration pathway, NEB migration barrier, MSD, diffusion coefficient, ion probability density, interfacial transport kinetics
Interfacial Reaction and SEI/CEI Formation
AIMD, reaction pathway, free energy change, reaction energy barrier, intermediate stability, decomposition products, SEI/CEI formation mechanism
Aqueous batteries
Electrolyte Environment
Hydration structure, RDF, coordination number, MSD, diffusion coefficient, ion association, spatial distribution, free water ratio
Additives/Salts/Anionic Properties
Binding energy, charge distribution, ESP, HOMO/LUMO, redox potential, Fukui function, dissociation energy
Electrode Material Properties
DOS/PDOS, band structure, Bader charge, work function, defect formation energy, vacancy formation energy, embedding energy, COHP, surface energy
Molecular-electrode Interactions
Adsorption energy, adsorption configuration, differential charge density, Bader charge transfer, DOS/PDOS, COHP, ELF
Water and Hydrogen Bond Network
Double layer structure, interfacial water layer distribution, water molecule orientation, number of hydrogen bonds, hydrogen bond lifetime, O–H RDF
Desolvation Process
Solution/interface desolvation process
Side Reaction Analysis
Hydrogen evolution, corrosion, byproduct formation, reaction pathway, free energy change, reaction energy barrier
Ion Migration
Ion migration pathway, NEB migration barrier, MSD, diffusion coefficient, ion probability density, interfacial transport kinetics
Coatings/Membranes/Protective Layers
Ion shuttle, ion sieving, local desolvation, selective transport, PMF, interfacial adsorption, side reaction suppression, pore solvation structure
Lithium-sulfur batteries
Polysulfide Adsorption
Li2Sx adsorption energy, adsorption configuration, bond length changes, adsorption sites
Charge Transfer and Electronic Structure
Bader charge, differential charge density, DOS, COHP, ELF, work function
Thermodynamics of Sulfur Species Transformation
Free energy step diagram from S8 to Li2S, intermediate stability, and reaction energy change
Lithium Sulfide Decomposition and Charging Kinetics
Li2S decomposition energy barrier, delithiation process, interfacial oxidation reaction, and charging process kinetics
Metal-air batteries
Oxygen Molecule Adsorption and Activation
O2 adsorption configuration, adsorption energy, O–O bond length, Bader charge, differential charge density, DOS
Formation and Decomposition of Discharge Products
The formation energy and decomposition energy barrier of products such as Li2O2, NaO2, ZnO, and Zn(OH)2
Active Site Structure and Electronic Descriptor
Metal site, doped site, defect site, heterostructure, charge distribution, work function, d-band center, DOS/PDOS, Bader charge, COHP
Solid-state batteries
Solid Electrolyte Ion Transport
Ion migration pathway, diffusion channel, NEB energy barrier, ion probability density distribution, MSD, diffusion coefficient
Doping/Defect Control
Doping formation energy, defect stability, local structure variation, DOS/PDOS, d-band center
Interface Compatibility
Interface bonding energy, interface formation energy, work function, interface strain, lattice mismatch
Interfacial Electronic Properties
Charge transfer, differential charge density, potential barrier, DOS, band alignment