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Open AccessArticle

Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces

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Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA
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Department of Electrical and Computer Engineering, Texas A&M University, College Station, TX 77843, USA
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Department of Materials Science and Engineering, Texas A&M University, College Station, TX 77843, USA
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Department of Chemistry, Texas A&M University, College Station, TX 77843, USA
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Author to whom correspondence should be addressed.
Crystals 2018, 8(1), 33; https://doi.org/10.3390/cryst8010033
Received: 18 December 2017 / Revised: 9 January 2018 / Accepted: 10 January 2018 / Published: 12 January 2018
(This article belongs to the Special Issue Analysis of Halogen and Other σ-Hole Bonds in Crystals)
The presence of highly electronegative atoms in Li-ion batteries anticipates the formation of σ-hole regions that may strongly affect the ionic conductivity. The σ-hole consists of a region of positive electrostatic potential extending in the direction of the covalent bond between atoms of groups IV–VII due to anisotropic charge distribution. Graphite electrodes in Li-ion batteries that become halogenated due to the electrolyte, as well as some solid electrolyte materials, can exhibit these σ-holes. Since Li-ions should be able to drift in any part of the battery, the fact that they can be attracted and eventually absorbed by regions of strong negative potentials produced by high-electronegativity counterions becomes detrimental to ionic conductivity. Therefore, the presence of positive well-defined regions, repulsive to the Li-ions, might act as lubricant for Li-ions drifting through electrolytes, thus improving the Li-ion conductivity. In addition, the σ-holes might also have a strong effect on the formation of the passivating layer, known as the solid electrolyte interphase (SEI) at electrode surfaces, which is of paramount importance for the performance of rechargeable batteries. Here we investigate the existence of σ-holes on surfaces of graphite anodes and of a few solid electrolytes by examining the electrostatic potentials calculated using density functional theory. View Full-Text
Keywords: sigma-holes; iso-electrostatic potential; solid electrolytes; Li3PS4; Li7P2S8I; PF6; graphite; MEP sigma-holes; iso-electrostatic potential; solid electrolytes; Li3PS4; Li7P2S8I; PF6; graphite; MEP
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MDPI and ACS Style

Roman-Vicharra, C.; Franco-Gallo, F.; Alaminsky, R.J.; Galvez-Aranda, D.E.; Balbuena, P.B.; Seminario, J.M. Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces. Crystals 2018, 8, 33.

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