Disordered Rock-Salt Type Li₂TiS₃ as Novel Cathode for LIBs: A Computational Point of View.

ABSTRACT: The development of high-energy cathode materials for lithium-ion batteries with low content of critical raw materials, such as cobalt and nickel, plays a key role in the progress of lithium-ion batteries technology. In recent works, a novel and promising family of lithium-rich sulfides has received attention. Among the possible structures and arrangement, cubic disordered Li₂TiS₃ has shown interesting properties, also for the formulation of new cell for all-solid-state batteries. In this work, a computational approach based on DFT hybrid Hamiltonian, localized basis functions and the use of the periodic CRYSTAL code, has been set up. The main goal of the present study is to determine accurate structural, electronic, and spectroscopic properties for this class of mater

SUBMITTER: Rocca R 

PROVIDER: S-EPMC9181842 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature