Chengyan StudioComputational Research Services

电池

Battery

Lithium-ion/sodium-ion batteries

Electrolyte Environment

Electrolyte Environment

Solvation structure, RDF, coordination number, MSD, diffusion coefficient, SSIP/CIP/AGG ratio, ion cluster distribution

Additive/Salt/Solvent Properties

Additive/Salt/Solvent Properties

Binding energy, stable configuration, HOMO/LUMO, electrostatic potential (ESP), charge distribution, redox potential, Fukui function, dissociation energy

Electrode Material Properties

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

Molecular-electrode Interactions

Adsorption energy, adsorption configuration, differential charge density, Bader charge transfer, DOS/PDOS, COHP, ELF

Electrolyte-electrode Interface

Electrolyte-electrode Interface

Double layer structure, z-density, ion/solvent spatial distribution, interfacial potential distribution, solvent orientation, interfacial binding energy

Ion Migration

Ion Migration

Ion migration pathway, NEB migration barrier, MSD, diffusion coefficient, ion probability density, interfacial transport kinetics

Interfacial Reaction and SEI/CEI Formation

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

Electrolyte Environment

Hydration structure, RDF, coordination number, MSD, diffusion coefficient, ion association, spatial distribution, free water ratio

Additives/Salts/Anionic Properties

Additives/Salts/Anionic Properties

Binding energy, charge distribution, ESP, HOMO/LUMO, redox potential, Fukui function, dissociation energy

Electrode Material Properties

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

Molecular-electrode Interactions

Adsorption energy, adsorption configuration, differential charge density, Bader charge transfer, DOS/PDOS, COHP, ELF

Water and Hydrogen Bond Network

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

Desolvation Process

Solution/interface desolvation process

Side Reaction Analysis

Side Reaction Analysis

Hydrogen evolution, corrosion, byproduct formation, reaction pathway, free energy change, reaction energy barrier

Ion Migration

Ion Migration

Ion migration pathway, NEB migration barrier, MSD, diffusion coefficient, ion probability density, interfacial transport kinetics

Coatings/Membranes/Protective Layers

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

Polysulfide Adsorption

Li₂S_x adsorption energy, adsorption configuration, bond length changes, adsorption sites

Charge Transfer and Electronic Structure

Charge Transfer and Electronic Structure

Bader charge, differential charge density, DOS, COHP, ELF, work function

Thermodynamics of Sulfur Species Transformation

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

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

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

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

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

Solid Electrolyte Ion Transport

Ion migration pathway, diffusion channel, NEB energy barrier, ion probability density distribution, MSD, diffusion coefficient

Doping/Defect Control

Doping/Defect Control

Doping formation energy, defect stability, local structure variation, DOS/PDOS, d-band center

Interface Compatibility

Interface Compatibility

Interface bonding energy, interface formation energy, work function, interface strain, lattice mismatch

Interfacial Electronic Properties

Interfacial Electronic Properties

Charge transfer, differential charge density, potential barrier, DOS, band alignment