Graph-Theory Algorithm for Prediction of Electrolyte Degradation Reactions in Lithium- and Sodium-Ion Batteries.

ABSTRACT: The growing demand for sustainable energy storage devices requires the fabrication of novel materials for rechargeable metal-ion batteries. The stability of the materials incorporated in the electrochemical cells plays a crucial role in the specific capacity and cycling stability of energy storage devices. The processes that occur inside such systems are fairly complex; hence, the identification of unwanted side reactions affecting the electrochemical stability is not a trivial task. The present study combines cheminformatics and quantum chemistry approaches to create an algorithm that generates diverse viable side products of redox reactions that a given electrochemical system, e.g., different cathode or anode materials, electrolytes, solvents, etc., can undergo. Two case studies of elect

SUBMITTER: Borislavov L 

PROVIDER: S-EPMC11857540 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature