Descriptors for Electrolyte-Renormalized Oxidative Stability of Solvents in Lithium-ion Batteries
arXiv:1908.03285 · doi:10.1021/acs.jpclett.9b02717
Abstract
Electrolyte stability against oxidation is one of the important factors limiting the development of high energy density batteries. HOMO level of solvent molecules has been successfully used for understanding trends in their oxidative stability but assumes a non-interacting environment. However, solvent HOMO levels are renormalized due to molecules in their solvation shells. In this work, we first demonstrate an inexpensive and accurate method to determine the HOMO level of solvent followed by simple descriptors for renormalization of HOMO level due to different electrolyte components. The descriptors are based on Gutmann Donor and Acceptor numbers of solvent and other components. The method uses fast GGA-level DFT calculations compared to previously used expensive, experimental 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.
arXiv comment17 pages, 4 figures, 3 pages of Supporting Information
References in corpus (8)
- A real-space grid implementation of the Projector Augmented Wave method
- Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
- Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li-O battery capacity
- Fully selfconsistent GW calculations for molecules
- Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
- Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
- Understanding Ion Pairing in High Salt Concentration Electrolytes using Classical Molecular Dynamics Simulations and its Implications for Nonaqueous Li-O Batteries
- Effect of Dynamic Surface Polarization on the Oxidative Stability of Solvents in Nonaqueous Li-O Batteries