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