Pande, Vikram published the artcileDescriptors for Electrolyte-Renormalized Oxidative Stability of Solvents in Lithium-Ion Batteries, Application In Synthesis of 123-39-7, the main research area is HOMO solvent electrolyte density functional theory renormalization oxidative stability.
Electrolyte stability against oxidation is one of the important factors limiting the development of high energy d. batteries. The HOMO (HOMO) level of solvent mols. has been traditionally used for understanding trends in their oxidative stability, but this assumes a noninteracting environment. However, solvent HOMO levels are renormalized because of mols. in their solvation shells. In this work, we first demonstrate an inexpensive and accurate method to determine the HOMO level of the solvent followed by simple descriptors for renormalization of the HOMO level due to different electrolyte components. The descriptors are based on Gutmann donor and acceptor numbers of the solvent and other components. The method uses fast generalized gradient approximation-level d. functional theory calculations compared to previously used expensive, exptl. data-dependent methods. This method can be used to screen for unexplored stable solvents among the large number of known organic compounds to design novel high-voltage stable electrolytes.
Journal of Physical Chemistry Letters published new progress about Anions. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application In Synthesis of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics