Data-driven discovery of carbonyl organic electrode molecules: machine learning and experiment
Jiayi Du, Jun Guo, Qiqi Sun, Wei Liu, Tong Liu, Gang Huang, Xinbo Zhang
Abstract
In this work, a universal strategy for the identification of high-performance OEMs for LIBs has been illustrated. The predicted molecule, naphthalene-1,4,5,8-tetraone, exhibits excellent electrochemical performance in terms of capacity and lifetime.
Topics & Concepts
ElectrodeOrganic moleculesMoleculeMaterials scienceComputer scienceChemistryOrganic chemistryPhysical chemistryAdvanced Chemical Sensor TechnologiesElectrochemical Analysis and ApplicationsComputational Drug Discovery Methods