title: Alternative Single-Solvent Electrolytes Based on Cyanoesters for Safer Lithium-Ion Batteries.
abstract: To identify alternative single-solvent-based electrolytes for application in lithium-ion batteries (LIBs), adequate computational methods were applied to screen specified physicochemical and electrochemical properties of new cyanoester-based compounds. Out of 2747 possible target compounds, two promising candidates and two structurally equivalent components were chosen. A constructive selection process including evaluation of basic physicochemical properties as well assessing the compatibility towards graphitic anodes was initiated to identify the most promising candidates. With addition of a film-forming additive in a low concentration, the most promising candidate showed an adequate long-term cycling stability with LiNi1/3 Mn1/3 Co1/3 O2 [NMC(111)] in a full-cell setup using graphite as anode material. The main advantages of the new electrolyte formulation are related to its good thermal behavior, especially with regard to safety in combination with satisfying electrochemical performance.
authors.affiliation: MEET Battery Research Center, University of Münster, Corrensstraße 46, 48149, Münster, Germany.|Institute for Physical Chemistry, University of Münster, Corrensstraße 28/30, 48149, Münster, Germany.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Brox
authors.affiliation: MEET Battery Research Center, University of Münster, Corrensstraße 46, 48149, Münster, Germany. stephan.roeser@wwu.de.
authors.forename: Stephan
authors.initials: S
authors.lastname: Röser
authors.affiliation: Institute for Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093, Zürich, Switzerland.
authors.forename: Tamara
authors.initials: T
authors.lastname: Husch
authors.affiliation: MEET Battery Research Center, University of Münster, Corrensstraße 46, 48149, Münster, Germany.|Institute for Physical Chemistry, University of Münster, Corrensstraße 28/30, 48149, Münster, Germany.
authors.forename: Stephan
authors.initials: S
authors.lastname: Hildebrand
authors.affiliation: MEET Battery Research Center, University of Münster, Corrensstraße 46, 48149, Münster, Germany.|Institute for Physical Chemistry, University of Münster, Corrensstraße 28/30, 48149, Münster, Germany.
authors.forename: Olga
authors.initials: O
authors.lastname: Fromm
authors.affiliation: Institute for Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069, Ulm, Germany. martin.korth@uni-ulm.de.
authors.forename: Martin
authors.initials: M
authors.lastname: Korth
authors.affiliation: MEET Battery Research Center, University of Münster, Corrensstraße 46, 48149, Münster, Germany.|Institute for Physical Chemistry, University of Münster, Corrensstraße 28/30, 48149, Münster, Germany.|Helmholtz-Institute Münster, Forschungszentrum Jülich, Corrensstraße 46, 48149, Münster, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Winter
authors.affiliation: MEET Battery Research Center, University of Münster, Corrensstraße 46, 48149, Münster, Germany.|Institute for Physical Chemistry, University of Münster, Corrensstraße 28/30, 48149, Münster, Germany.
authors.forename: Isidora
authors.initials: I
authors.lastname: Cekic-Laskovic
mesh_terms: D055598:Chemical Phenomena; D004553:Electric Conductivity; D011211:Electric Power Supplies; D004952:Esters / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D009570:Nitriles / Q000737:chemistry*; D012449:Safety; D012997:Solvents / Q000737:chemistry*
chemical_list: D004952:Esters; D009570:Nitriles; D012997:Solvents; D008094:Lithium
keywords: batteries; computational chemistry; electrolytes; lithium; safety