@article{mcowen_delp_paillard_herriot_han_boyle_sommer_henderson_2014, title={Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI}, volume={118}, ISSN={["1932-7447"]}, DOI={10.1021/jp412601x}, abstractNote={Lithium 4,5-dicyano-1,2,3-triazolate (LiDCTA) and lithium 2-trifluoromethyl-4,5-dicyanoimidazole (LiTDI) are two salts proposed for lithium battery electrolyte applications, but little is known about the manner in which the DCTA– and TDI– anions coordinate Li+ cations. To explore this in depth, crystal structures are reported here for two solvates with LiDCTA—(G2)1:LiDCTA and (G1)1:LiDCTA—with diglyme and monoglyme, respectively; and seven solvates with LiTDI—(G1)2:LiTDI, (G2)2:LiTDI, (G3)1:LiTDI, (THF)1:LiTDI, (EC)1:LiTDI, (PC)1:LiTDI, and (DMC)1/2:LiTDI—with monoglyme, diglyme, triglyme, tetrahydrofuran, ethylene carbonate, propylene carbonate, and dimethyl carbonate, respectively. These latter solvate structures are compared with the previously reported acetonitrile (AN)2:LiTDI structure. The solvates indicate that the LiTDI salt is much less associated than the LiDCTA salt and that the ions in LiTDI, when aggregated in solvates, have a very similar TDI–···Li+ cation mode of coordination through both t...}, number={15}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, publisher={American Chemical Society (ACS)}, author={McOwen, Dennis W. and Delp, Samuel A. and Paillard, Elie and Herriot, Cristelle and Han, Sang-Don and Boyle, Paul D. and Sommer, Roger D. and Henderson, Wesley A.}, year={2014}, month={Apr}, pages={7781–7787} }
 @article{mcowen_seo_borodin_vatamanu_boyle_henderson_2014, title={Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms}, volume={7}, ISSN={["1754-5706"]}, DOI={10.1039/c3ee42351d}, abstractNote={Highly concentrated electrolytes containing carbonate solvents with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) have been investigated to determine the influence of eliminating bulk solvent (i.e., uncoordinated to a Li+ cation) on electrolyte properties. The phase behavior of ethylene carbonate (EC)–LiTFSI mixtures indicates that two crystalline solvates form—(EC)3:LiTFSI and (EC)1:LiTFSI. Crystal structures for these were determined to obtain insight into the ion and solvent coordination. Between these compositions, however, a crystallinity gap exists. A Raman spectroscopic analysis of the EC solvent bands for the 3–1 and 2–1 EC–LiTFSI liquid electrolytes indicates that ∼86 and 95%, respectively, of the solvent is coordinated to the Li+ cations. This extensive coordination results in significantly improved anodic oxidation and thermal stabilities as compared with more dilute (i.e., 1 M) electrolytes. Further, while dilute EC–LiTFSI electrolytes extensively corrode the Al current collector at high potential, the concentrated electrolytes do not. A new mechanism for electrolyte corrosion of Al in Li-ion batteries is proposed to explain this. Although the ionic conductivity of concentrated EC–LiTFSI electrolytes is somewhat low relative to the current state-of-the-art electrolyte formulations used in commercial Li-ion batteries, using an EC–diethyl carbonate (DEC) mixed solvent instead of pure EC markedly improves the conductivity.}, number={1}, journal={ENERGY & ENVIRONMENTAL SCIENCE}, author={McOwen, Dennis W. and Seo, Daniel M. and Borodin, Oleg and Vatamanu, Jenet and Boyle, Paul D. and Henderson, Wesley A.}, year={2014}, month={Jan}, pages={416–426} }
 @article{han_borodin_allen_seo_mcowen_yun_henderson_2013, title={Electrolyte solvation and ionic association IV. Acetonitrile-lithium difluoro(oxalato)borate (LiDFOB) mixtures}, volume={160}, number={11}, journal={Journal of the Electrochemical Society}, author={Han, S. D. and Borodin, O. and Allen, J. L. and Seo, D. M. and McOwen, D. W. and Yun, S. H. and Henderson, W. A.}, year={2013}, pages={A2100–2110} }
 @article{allen_mcowen_delp_fox_dickmann_han_zhou_jow_henderson_2013, title={N-Alkyl-N-methylpyrrolidinium difluoro(oxalato)borate ionic liquids: Physical/electrochemical properties and Al corrosion}, volume={237}, journal={Journal of Power Sources}, author={Allen, J. L. and McOwen, D. W. and Delp, S. A. and Fox, E. T. and Dickmann, J. S. and Han, S. D. and Zhou, Z. B. and Jow, T. R. and Henderson, W. A.}, year={2013}, pages={104–111} }
 @article{han_allen_jonsson_johansson_mcowen_boyle_henderson_2013, title={Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes}, volume={117}, ISSN={["1932-7447"]}, DOI={10.1021/jp309102c}, abstractNote={Lithium difluoro(oxalato)borate (LiDFOB) is a relatively new salt designed for battery electrolyte usage. Limited information is currently available, however, regarding the ionic interactions of this salt (i.e., solvate formation) when it is dissolved in aprotic solvents. Vibrational spectroscopy is a particularly useful tool for identifying these interactions, but only if the vibrational bands can be correctly linked to specific forms of anion coordination. Single crystal structures of LiDFOB solvates have therefore been used to both explore the DFOB-center dot center dot center dot Li+ cation coordination interactions and serve as unambiguous models for the assignment of the Raman vibrational bands. The solvate crystal structures determined indude (monoglyme)(2):LiDFOB, (1,2-diethoxyethane)(3/2):LiDFOB, (acetonitrile)(3):LiDFOB, (acetonitrile)(1):LiDFOB, (dimethyl carbonate)(3/2):LiDFOB, (succinonitrile)(1):LiDFOB, (adiponitrile)(1):LiDFOB, (PMDETA)(1):LiDFOB, (CRYPT-222)(2/3):LiDFOB, and (propylene carbonate)(1):LiDFOB. DFT calculations have been incorporated to provide additional insight into the origin (i.e., vibrational modes) of the Raman vibrational bands to aid in the interpretation of the experimental analysis.}, number={11}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Han, Sang-Don and Allen, Joshua L. and Jonsson, Erlendur and Johansson, Patrik and McOwen, Dennis W. and Boyle, Paul D. and Henderson, Wesley A.}, year={2013}, month={Mar}, pages={5521–5531} }
 @inproceedings{allen_seo_mcowen_han_knight_boyle_henderson_2013, title={Thermal phase behavior and electrochemical/physicochemical properties of carbonate and ester electrolytes with LiBF4, LiDFOB and LiBOB}, volume={50}, number={26}, booktitle={Lithium-ion batteries -and- non-aqueous electrolytes for lithium batteries - prime 2012}, author={Allen, J. L. and Seo, D. M. and McOwen, D. W. and Han, S. D. and Knight, B. A. and Boyle, P. D. and Henderson, W. A.}, year={2013}, pages={381–387} }