Ab initio determination of crystal stability of di-p-tolyl disulfide.

ABSTRACT: With the rapid growth of energy demand and the depletion of existing energy resources, the new materials with superior performances, low costs and environmental friendliness for energy production and storage are explored. Di-p-tolyl disulfide (p-Tol₂S₂) is a typical lubricating material, which has been applied in the field of energy storage. The conformational properties and phase transformations of p-Tol₂S₂ have been studied by pioneers, but their polymorphs and the polymorphism induced crystal structure changes require further analysis. In this study, we perform the crystal structural screening, prediction and optimization of p-Tol₂S₂ crystal with quantum mechanical calculations, i.e., density functional theory (DFT) and s

SUBMITTER: Hao X 

PROVIDER: S-EPMC8007795 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature