Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study
Liang‐Ting Wu, Yuting Zhan, Zhong-Lun Li, Po-Ting Chen, Bing‐Joe Hwang, Jyh‐Chiang Jiang
Abstract
We developed a computational protocol combining DFT, COSMO-RS, and machine learning to investigate the thermodynamic properties of 190 binary solvent mixtures. This approach demonstrates high potential for guiding electrolyte design.
Topics & Concepts
COSMO-RSElectrolyteRational designBinary numberSolventProtocol (science)ThermodynamicsComputer scienceChemistryMaterials scienceNanotechnologyPhysical chemistryMathematicsPhysicsOrganic chemistryElectrodeIonic liquidCatalysisAlternative medicinePathologyArithmeticMedicineAdvanced Battery Materials and TechnologiesAdvancements in Battery MaterialsMachine Learning in Materials Science