Scientific Achievement
Interface-induced changes to the stability of several electrolyte solvents on Mg-based electrodes were predicted using accurate many-body perturbation theory calculations.
Significance and Impact
Electrolyte interactions with electrode surfaces are poorly understood, yet have the potential to impact the electrochemical window of an electrolyte. Our calculations reveal that narrowing of the electrochemical window can be substantial for molecules having large dipole moments, suggesting increased susceptibility toward redox decomposition.
Research Details
- Used state-of-the-art quasi-particle techniques based on the GW formalism
- Renormalization of HOMO and LUMO levels was predicted in a diverse set of electrolyte solvents: acetonitrile (ACN), tetrahydrofuran (THF), dimethoxyethane (DME), and dimethyl sulfoxide (DMSO).
Work performed at the University of Michigan (JCESR Partner) by N. Kumar and D. J. Siegel, J. Phys. Chem. Lett., 2016, 7, 874–881. DOI: 10.1021/acs.jpclett.6b00091
