Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation
Shaoze Zhang,
De‐en Jiang,
Nan Zhou
et al.
Abstract:Herein, we present a density functional theory with dispersion correction (DFT‐D) calculations that focus on the intercalation of ionic liquids (ILs) electrolytes into the two‐dimensional (2D) Ti3C2Tx MXenes. These ILs include the cation 1‐ethyl‐3‐methylimidazolium (Emim+), accompanied by three distinct anions: bis(trifluoromethylsulfonyl)imide (TFSA−), (fluorosulfonyl)imide (FSA−) and fluorosulfonyl(trifluoromethanesulfonyl)imide (FTFSA−). By altering the surface termination elements, we explore the intricate… Show more
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