MyJournals Home  

RSS FeedsMolecules, Vol. 27, Pages 8342: Phase Transitions and Stabilities among Three Phases of Di-p-tolyl Disulfides (Molecules)

 
 

30 november 2022 08:11:31

 
Molecules, Vol. 27, Pages 8342: Phase Transitions and Stabilities among Three Phases of Di-p-tolyl Disulfides (Molecules)
 


Di-p-tolyl disulfides (p-Tol2S2) are employed as load-carrying additives because of their anti-wear and extreme load-bearing qualities. External pressure triggers conformational up-conversion (leads to phase transition) in the molecules of p-Tol2S2, by compensating for the stress and absorbing its energy. These features make p-Tol2S2 a potential candidate for next-generation energy storage devices. Upon lithiation, MoS2 expands up to 103% which causes stress and affects battery stability and performance. Therefore, it is essential to study these materials under different physical conditions. In this work, we used density functional theory (DFT) at ωB97XD/6-31G* functional level, to calculate lattice parameters, Gibbs free energies, and vibrational spectra of three phases (i.e., α, β, and γ) of p-Tol2S2 under different pressure and temperature conditions. The phase transition between phases α and β occurred at a pressure and temperature of 0.65 GPa and 463 K, respectively. Furthermore, phase transition between phases α and γ was found at a pressure and temperature of 0.35 GPa and 400 K, respectively. Moreover, no phase transition was observed between phases β and γ under the pressure range studied (0 GPa to 5.5 GPa). We also computed and compared the FT–IR spectra of the three phases. These results can guide scientists and chemists in designing more stable battery materials.


 
84 viewsCategory: Biochemistry, Chemistry, Molecular Biology
 
Molecules, Vol. 27, Pages 8341: Evolution of Bacterial Cellulose in Cosmetic Applications: An Updated Systematic Review (Molecules)
Molecules, Vol. 27, Pages 8343: Molecular Hybridization Strategy on the Design, Synthesis, and Structural Characterization of Ferrocene-N-acyl Hydrazones as Immunomodulatory Agents (Molecules)
 
 
blog comments powered by Disqus


MyJournals.org
The latest issues of all your favorite science journals on one page

Username:
Password:

Register | Retrieve

Search:

Molecular Biology


Copyright © 2008 - 2024 Indigonet Services B.V.. Contact: Tim Hulsen. Read here our privacy notice.
Other websites of Indigonet Services B.V.: Nieuws Vacatures News Tweets Nachrichten