Concepedia

Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study

Liang‐Ting Wu, Yuting Zhan, Zhong-Lun Li, Po-Ting Chen, Bing‐Joe Hwang, Jyh‐Chiang Jiang

Journal of Materials Chemistry A · 2024 · 20 citations · 77 references

DOI

Concepts

Abstract

We developed a computational protocol combining DFT, COSMO-RS, and machine learning to investigate the thermodynamic properties of 190 binary solvent mixtures. This approach demonstrates high potential for guiding electrolyte design.

References

77

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

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Chemistry with ADF

G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

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A highly ordered nanostructured carbon–sulphur cathode for lithium–sulphur batteries

Xiulei Ji, Kyu Tae Lee, Linda F. Nazar · Nature Materials · 2009 · 5.9K citations

, , +14