Dataset Information

Rivalry at the Interface: Ion Desolvation and Electrolyte Degradation in Model Ethylene Carbonate Complexes of Li⁺, Na⁺, and Mg²⁺ with PF₆ ^- on the Li₄Ti₅O₁₂ (111) Surface.

ABSTRACT: Spinel lithium titanate, Li₄Ti₅O₁₂ (LTO), emerges as a "universal" electrode material for Li-ion batteries and hybrid Li/Na-, Li/Mg-, and Na/Mg-ion batteries functioning on the basis of intercalation. Given that LTO operates in a variety of electrolyte solutions, the main challenge is to understand the reactivity of the LTO surface toward single- and dual-cation electrolytes at the molecular level. This study first reports results on ion desolvation and electrolyte solvent/salt degradation on an LTO surface by means of periodic DFT calculations. The desolvation stages are modeled by the adsorption of mono- and binuclear complexes of Li⁺, Na⁺, and Mg²⁺ with a limited number of ethylene carbonate (EC) solvent molecules on the

SUBMITTER: Rasheev H

PROVIDER: S-EPMC8582039 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Dataset Information

Rivalry at the Interface: Ion Desolvation and Electrolyte Degradation in Model Ethylene Carbonate Complexes of Li⁺, Na⁺, and Mg²⁺ with PF₆ ^- on the Li₄Ti₅O₁₂ (111) Surface.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

Rivalry at the Interface: Ion Desolvation and Electrolyte Degradation in Model Ethylene Carbonate Complexes of Li+, Na+, and Mg2+ with PF6 - on the Li4Ti5O12 (111) Surface.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Rivalry at the Interface: Ion Desolvation and Electrolyte Degradation in Model Ethylene Carbonate Complexes of Li⁺, Na⁺, and Mg²⁺ with PF₆ ^- on the Li₄Ti₅O₁₂ (111) Surface.