Below the 12-vertex: 10-vertex carborane anions as non-corrosive, halide free, electrolytes for rechargeable Mg batteries

McArthur, Scott G.; Jay, Rahul; Geng, Linxiao; Guo, Juchen; Lavallo, Vincent

doi:10.1039/c7cc01570d

Cited by 76 publications

(98 citation statements)

References 44 publications

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“…Simple Mg salts including Mg(TFSI) 2 and Mg (PF 6 ) 2 were confirmed as not working for reversible Mg deposition due to the instability of anions with Mg metal. [46,48] Magnesium carborane, [49][50][51] Magnesium hexafluoroisopropylaluminate, [52] Magnesium hexafluoroisopropylborate, [53][54][55] and Magnesium perfluorinated pinacolatoborate [56] salts were reported as rare examples of Cl-free non-corrosive electrolytes for reversible Mg deposition.…”

Section: Introductionmentioning

confidence: 99%

Computational Insights into Mg‐Cl Complex Electrolytes for Rechargeable Magnesium Batteries

Moss

Zhang

Nielson

et al. 2019

Batteries & Supercaps

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DFT calculations were conducted to provide unprecedented thermodynamic insights on tetrahydrofuran (THF) solvation, isomerization, and complexation of possible MgÀ Cl coordination species for popular MgÀ Cl electrolytes for magnesium batteries. Computational results using the M06-2x functional with the 6-31 + G(d) basis set indicate that trigonal bipyramidal e,e-cis-tbp-MgCl 2 (THF) 3 dichloride species and octahedral [MgCl (THF) 5 ] + monochloride species are the dominant mononuclear species. These two can combine to form the dinuclear species [(μ-Cl) 3 Mg 2 (THF) 6 ] + with a free energy À 6.30 kcal/mol, which is calculated to be the dominant MgÀ Cl species in solution. Two mono-cation species, [(μ-Cl) 3 Mg 2 (THF) 6 ] + and [MgCl(THF) 5 ] + , have comparable LUMO energies, thus both of them can act as active species for Mg deposition. However, the significant dominance of the dinuclear species in the electrolyte indicates that it is the primary species involved in reversible Mg deposition.[a] J.

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Section: Introductionmentioning

confidence: 99%

Computational Insights into Mg‐Cl Complex Electrolytes for Rechargeable Magnesium Batteries

Moss

Zhang

Nielson

et al. 2019

Batteries & Supercaps

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“… 3 On the other hand, both classes of molecules share some common features such as thermal stability and ability to undergo electrophilic substitution reactions. 4 …”

Section: Introductionmentioning

confidence: 99%

Synthesis, structure and aromaticity of carborane-fused carbo- and heterocycles

Chan

Xie

2018

Chem. Sci.

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The results of molecular structures, NMR data, and NICS (nucleus-independent chemical shift) and ISE (isomerization stabilization energy) values as well as molecular orbital analyses clearly suggest the presence of considerable aromatic character in the exo five-membered ring of carborane-fused carbo- and heterocycles and considerable conjugation between a 3-D carborane and a fused 2-D π-ring system.

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“…[1d] The latter family of charged clusters contain a CB 11 core and are of particular interest as weakly coordinating anions for highly electrophilic cations, [1i,2] substituents in ligand design [3] and components of ionic conducting materials. [4] The parent cluster, specifically the carba-closo-dodecaborate anion [HCB 11 H 11 ] -1, is the basic building block for functionalized derivatives (Figure 1). The B-H vertices of this molecule can undergo electrophilic substitution reactions, [1d] most commonly with elemental halogens or alkyl electrophiles, that lead to replacement of hydrides with X or R groups, respectively.…”

Section: Introductionmentioning

confidence: 99%

On the Reactivity of the Carba‐closo‐dodecaborate Anion with the Trityl Cation

et al. 2017

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Abstract:In 1994 Reed and co-workers reported a variety of trityl salts with various functionalized icosahedral carborane anions. However, it was mentioned that the parent carba-closododecaborate anion [HCB 11 H 11 ] -underwent an unidentified chemical reaction with the trityl cation as the ion pair formed in solution. In this communication, we have reexamined this reaction and identified the reaction as classical electrophilic

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Below the 12-vertex: 10-vertex carborane anions as non-corrosive, halide free, electrolytes for rechargeable Mg batteries

Abstract: The synthesis and application of the first high voltage, non-corrosive, Mg battery electrolyte based on small carborane anions are reported. This electrolyte displays equal oxidative stability compared to its larger 12-vertex cousin, but is more cost effective to prepare.

Cited by 76 publications

References 44 publications

Computational Insights into Mg‐Cl Complex Electrolytes for Rechargeable Magnesium Batteries

Computational Insights into Mg‐Cl Complex Electrolytes for Rechargeable Magnesium Batteries

Synthesis, structure and aromaticity of carborane-fused carbo- and heterocycles

On the Reactivity of the Carba‐closo‐dodecaborate Anion with the Trityl Cation

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