Tuning the Electrochemical Properties of Organic Battery Cathode Materials: Insights from Evolutionary Algorithm DFT Calculations.

ABSTRACT: Several forms of organic materials have arisen as promising candidates for future active electrode materials for Li-ion and post-Li-ion batteries, owing to a series of key features that encompasses sustainability, accessibility, and tunable electrochemical properties by molecular modifications. In this context, a series of organic electrode materials (OEMs) are investigated to further understand their thermodynamic and electronic properties. Through an evolutionary algorithm approach combined with first-principles calculations, the crystal structure of lithiated and delithiated phases of these OEMs and their respective NO2 -substituted analogues are predicted. This framework allows a first assessment of their electrochemical and electronic properties and further understanding on the effect

SUBMITTER: Carvalho RP 

PROVIDER: S-EPMC7318659 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature