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Publication . Article . Conference object . 2021

Performances of different DFT functionals to calculate the anodic limit of fluorinated sulphonyl-imide anions for lithium cells

Paolone, A; Brutti, S;
Open Access
Published: 01 Nov 2021
Publisher: Institute of Physics Publishing, Bristol , Regno Unito
Country: Italy

Abstract In this paper we investigated the calculation of the anodic limit of two anions of ionic liquids, largely used as electrolyte of lithium batteries. Starting from a model based on calculations performed on single ions at the MP2 level of theory, we showed that the matching between calculation and experiments decreases while using more expanded basis set with respect to 6-31G**, possibly because of the destabilization of the neutral species when larger basis sets are considered. Additionally, in order to decrease the computational time, the performances for the calculation of the anodic limit obtained by means of a series of DFT functionals with increasing level of complexity (from the Generalized Gradient Approximation to the Range Separated Hybrid meta-Generalized Gradient Approximation) were compared. Overall, the best performing functionals are BMK, ωB97M-V and MN12-SX, while acceptable results can be obtained by M06-2X, M11, M08-HX and M11-L. Some less computationally expensive functionals, like CAM-B3LYP and ωB97X-D, also provide reasonable values of the anodic limit.


Anodic limits; Basis sets; Functionals; Lithium cells; Matchings; Model-based OPC; MP2 levels; Neutral species; Performance; Single ion, Computer Science Applications, History, Education, DFT; Li-ion batteries;, DFT, Li-ion batteries

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Funded by
Silicon Alloying Anodes for High Energy Density Batteries comprising Lithium Rich Cathodes and Safe Ionic Liquid based Electrolytes for Enhanced High VoltagE Performance.
  • Funder: European Commission (EC)
  • Project Code: 814464
  • Funding stream: H2020 | RIA
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