Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network
Xiaowei Xie, Evan Walter Clark Spotte‐Smith, Mingjian Wen, Hetal D. Patel, Samuel M. Blau, Kristin A. Persson
Abstract
)O-C(═O)OLi bond in LEDC. Most importantly, we find that all identified paths, which are also kinetically favorable under the explored conditions, require water as a reactant. This condition severely limits the amount of LEMC that can form, as compared with LEDC, a conclusion that has direct impact on the SEI formation in Li-ion energy storage systems. Finally, the data-driven framework presented here is generally applicable to any electrochemical system and expected to improve our understanding of surface passivation.
Topics & Concepts
ChemistryLithium (medication)EthyleneElectrolyteFragmentation (computing)ElectrochemistryDensity functional theoryIonComputational chemistryNanotechnologyOrganic chemistryElectrodePhysical chemistryComputer scienceOperating systemMaterials scienceEndocrinologyMedicineCatalysisAdvancements in Battery MaterialsAdvanced Battery Materials and TechnologiesAdvanced Battery Technologies Research