Computational Understanding of Delithiation, Overlithiation, and Transport Properties in Disordered Cubic Rock-Salt Type Li₂TiS₃.

ABSTRACT: Lithium-titanium-sulfur cathodes have gained attention because of their unique properties and have been studied for their application in lithium-ion batteries. They offer different advantages such as lower cost, higher safety, and higher energy density with respect to commonly adopted transition metal oxides. Moreover, this family of compounds is free from critical raw materials such as cobalt and nickel. For cathode materials, a crucial aspect is evaluating the evolution and behavior of the structure and properties during the cycling process, which means simulating the system under lithium extraction and insertion. Structural optimization, electronic band structures, density of states, and Raman spectra were simulated, looking for fingerprints and peculiar aspects related to the delithiat

SUBMITTER: Rocca R 

PROVIDER: S-EPMC10707874 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature