Unique Behavior of Dimethoxyethane (DME)/Mg(N(SO2CF3)2)2 Solutions

Journal of Physical Chemistry C

Volumn 120, Issue 35, 2016, Pages 19586-19594

  Salama, Michael ^a   Shterenberg, Ivgeni ^a   Gizbar, Haim ^a   Eliaz, Neta N ^a   Kosa, Monica ^a   Keinan Adamsky, Keren ^a   Afri, Michal ^a   Shimon, Linda J W ^b   Gottlieb, Hugo E ^a   Major, Dan T ^a   Gofer, Yosef ^a   Aurbach, Doron ^a  

^a BAR ILAN UNIVERSITY   (Israel)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTES; ION EXCHANGE; IONS; MAGNESIUM; METAL IONS; SINGLE CRYSTALS; SULFUR DIOXIDE; X RAY DIFFRACTION;

ANALYTICAL TOOL; ELECTROLYTE CONCENTRATION; ELECTROLYTE SOLUTIONS; EXCHANGE ENERGY; IMMISCIBLE PHASIS; MISCIBILITY GAP; RECHARGEABLE MAGNESIUM BATTERY; SINGLE CRYSTAL X-RAY DIFFRACTION;

DENSITY FUNCTIONAL THEORY;

EID: 84986199063     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b07733     Document Type: Article

References (39)

1. Shterenberg, I.; Salama, M.; Yoo, H. D.; Gofer, Y.; Park, J.-B.; Sun, Y.-K.; Aurbach, D. Evaluation of (Cf3so2)2n- (Tfsi) Based Electrolyte Solutions for Mg Batteries J. Electrochem. Soc. 2015, 162, A7118-A7128 10.1149/2.0161513jes
2. Cheng, Y. et al. Highly Active Electrolytes for Rechargeable Mg Batteries Based on [Mg2(M-Cl)2]2+ Cation Complex in Dimethoxyethane Phys. Chem. Chem. Phys. 2015, 17, 13307-13314 10.1039/C5CP00859J
3. Anderson, P. M.; Wilson, M. R. Developing a Force Field for Simulation of Poly (Ethylene Oxide) Based Upon Ab Initio Calculations of 1, 2-Dimethoxyethane Mol. Phys. 2005, 103, 89-97 10.1080/00268970412331293811
4. Bedrov, D.; Borodin, O.; Smith, G. Molecular Dynamics Simulations of 1,2-Dimethoxyethane/Water Solutions. 1. Conformational and Structural Properties J. Phys. Chem. B 1998, 102, 5683-5690 10.1021/jp981009e
5. Fukushima, K.; Chibahara, H. Conformational Difference Due to Types of Cation in 1,2-Dimethoxyethane-Cation Complexes as Studied by Raman and Ft-Ir Spectroscopy J. Mol. Struct. 1993, 291, 145-150 10.1016/0022-2860(93)85038-V
6. Inomata, K.; Abe, A. Conformation of 1,2-Dimethoxyethane in the Gas Phase: A Rotational Isomeric State Simulation of Nmr Vicinal Coupling Constants J. Phys. Chem. 1992, 96, 7934-7937 10.1021/j100199a022
7. Yoshida, H.; Kaneko, I.; Matsuura, H.; Ogawa, Y.; Tasumi, M. Importance of an Intramolecular 1, 5-Ch··· O Interaction and Intermolecular Interactions as Factors Determining Conformational Equilibria in 1, 2-Dimethoxyethane: A Matrix-Isolation Infrared Spectroscopic Study Chem. Phys. Lett. 1992, 196, 601-606 10.1016/0009-2614(92)86001-X
8. Yoshida, H.; Matsuura, H. Density Functional Study of the Conformations and Vibrations of 1, 2-Dimethoxyethane J. Phys. Chem. A 1998, 102, 2691-2699 10.1021/jp9800766
9. Liu, T.; Leskes, M.; Yu, W.; Moore, A. J.; Zhou, L.; Bayley, P. M.; Kim, G.; Grey, C. P. Cycling Li-O2 Batteries Via Lioh Formation and Decomposition Science 2015, 350, 530-533 10.1126/science.aac7730
10. Scheers, J.; Fantini, S.; Johansson, P. A Review of Electrolytes for Lithium-Sulphur Batteries J. Power Sources 2014, 255, 204-218 10.1016/j.jpowsour.2014.01.023
11. Ha, S.-Y.; Lee, Y.-W.; Woo, S. W.; Koo, B.; Kim, J.-S.; Cho, J.; Lee, K. T.; Choi, N.-S. Magnesium(Ii) Bis(Trifluoromethane Sulfonyl) Imide-Based Electrolytes with Wide Electrochemical Windows for Rechargeable Magnesium Batteries ACS Appl. Mater. Interfaces 2014, 6, 4063-4073 10.1021/am405619v
12. Aparicio, S.; Alcalde, R.; Trenzado, J. L.; Caro, M. a. N.; Atilhan, M. Study of Dimethoxyethane/Ethanol Solutions J. Phys. Chem. B 2011, 115, 8864-8874 10.1021/jp2029328
13. Johansson, P.; Grondin, J.; Lassègues, J.-C. Structural and Vibrational Properties of Diglyme and Longer Glymes J. Phys. Chem. A 2010, 114, 10700-10705 10.1021/jp105437d
14. Han, Y. K.; Kim, K. H.; Son, S. K.; Lee, Y. S. Effects of Intramolecular Basis Set Superposition Error on Conformational Energy Difference of 1,2-Difluoroethane and 1,2-Dimethoxyethane Bull. Korean Chem. Soc. 2002, 23, 1267-1271 10.5012/bkcs.2002.23.9.1267
15. Goutev, N.; Ohno, K.; Matsuura, H. Raman Spectroscopic Study on the Conformation of 1,2-Dimethoxyethane in the Liquid Phase and in Aqueous Solutions J. Phys. Chem. A 2000, 104, 9226-9232 10.1021/jp001340+
16. Jorge Villar, S. E.; Edwards, H. G. M.; Cockell, C. S. Raman Spectroscopy of Endoliths from Antarctic Cold Desert Environments Analyst 2005, 130, 156-162 10.1039/b410854j
17. Bedrov, D.; Pekny, M.; Smith, G. D. Quantum-Chemistry-Based Force Field for 1,2-Dimethoxyethane and Poly(Ethylene Oxide) in Aqueous Solution J. Phys. Chem. B 1998, 102, 996-1001 10.1021/jp972545u
18. Wada, R.; Fujimoto, K.; Kato, M. Why Is Poly(Oxyethylene) Soluble in Water? Evidence from the Thermodynamic Profile of the Conformational Equilibria of 1,2-Dimethoxyethane and Dimethoxymethane Revealed by Raman Spectroscopy J. Phys. Chem. B 2014, 118, 12223-12231 10.1021/jp5048997
19. Victor, P. J.; Das, B.; Hazra, D. K. A Study on the Solvation Phenomena of Some Sodium Salts in 1,2-Dimethoxyethane from Conductance, Viscosity, Ultrasonic Velocity, and Ft-Raman Spectral Measurements J. Phys. Chem. A 2001, 105, 5960-5964 10.1021/jp010510v
20. Lapidus, S. H.; Rajput, N. N.; Qu, X.; Chapman, K. W.; Persson, K. A.; Chupas, P. J. Solvation Structure and Energetics of Electrolytes for Multivalent Energy Storage Phys. Chem. Chem. Phys. 2014, 16, 21941-5 10.1039/C4CP03015J
21. Watkins, T.; Buttry, D. A. Determination of Mg2+ Speciation in a Tfsi - Based Ionic Liquid with and without Chelating Ethers Using Raman Spectroscopy J. Phys. Chem. B 2015, 119, 7003-7014 10.1021/acs.jpcb.5b00339
22. Rajput, N. N.; Qu, X.; Sa, N.; Burrell, A. K.; Persson, K. A. The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics J. Am. Chem. Soc. 2015, 137, 3411-3420 10.1021/jacs.5b01004
23. Hales, B. J.; Bertrand, G. L.; Hepler, L. G. Effects of Third Components on Critical Mixing in the Water-Triethylamine System J. Phys. Chem. 1966, 70, 3970-3975 10.1021/j100884a037
24. Goldstein, R. E. On the Theory of Lower Critical Solution Points in Hydrogen-Bonded Mixtures J. Chem. Phys. 1984, 80, 5340-5341 10.1063/1.446567
25. Gibbs, S. J.; Johnson, C. S. A Pfg Nmr Experiment for Accurate Diffusion and Flow Studies in the Presence of Eddy Currents J. Magn. Reson. 1991, 93, 395-402 10.1016/0022-2364(91)90014-K
26. Stejskal, E. O.; Tanner, J. E. Spin Diffusion Measurements: Spin Echoes in the Presence of a Time-Dependent Field Gradient J. Chem. Phys. 1965, 42, 288-292 10.1063/1.1695690
27. Frisch, M. J.; et al., Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
28. Becke, A. D. Density-Functional Thermochemistry. Iii. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652 10.1063/1.464913
29. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789 10.1103/PhysRevB.37.785
30. Hehre, W. J. Ab Initio Molecular Orbital Theory Acc. Chem. Res. 1976, 9, 399-406 10.1021/ar50107a003
31. Mennucci, B.; Cances, E.; Tomasi, J. Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications J. Phys. Chem. B 1997, 101, 10506-10517 10.1021/jp971959k
32. Mennucci, B.; Tomasi, J. Continuum Solvation Models: A New Approach to the Problem of Solute's Charge Distribution and Cavity Boundaries J. Chem. Phys. 1997, 106, 5151-5158 10.1063/1.473558
33. Tomasi, J.; Mennucci, B.; Cances, E. The Ief Version of the Pcm Solvation Method: An Overview of a New Method Addressed to Study Molecular Solutes at the Qm Ab Initio Level J. Mol. Struct.: THEOCHEM 1999, 464, 211-226 10.1016/S0166-1280(98)00553-3
34. Brouillette, D.; Perron, G.; Desnoyers, J. E. Apparent Molar Volume, Heat Capacity, and Conductance of Lithium Bis(Trifluoromethylsulfone)Imide in Glymes and Other Aprotic Solvents J. Solution Chem. 1998, 27, 151-182 10.1023/A:1022609407560
35. Bakker, A.; Gejji, S.; Lindgren, J.; Hermansson, K.; Probst, M. M. Contact Ion Pair Formation and Ether Oxygen Coordination in the Polymer Electrolytes M[N(Cf3so2)2]2peon for M = Mg, Ca, Sr and Ba Polymer 1995, 36, 4371-4378 10.1016/0032-3861(95)96841-U
36. Umebayashi, Y.; Mitsugi, T.; Fukuda, S.; Fujimori, T.; Fujii, K.; Kanzaki, R.; Takeuchi, M.; Ishiguro, S. I. Lithium Ion Solvation in Room-Temperature Ionic Liquids Involving Bis(Trifluoromethanesulfonyl) Imide Anion Studied by Raman Spectroscopy and Dft Calculations J. Phys. Chem. B 2007, 111, 13028-13032 10.1021/jp076869m
37. Martinelli, A.; Matic, A.; Johansson, P.; Jacobsson, P.; Börjesson, L.; Fernicola, A.; Panero, S.; Scrosati, B.; Ohno, H. Conformational Evolution of Tfsi- in Protic and Aprotic Ionic Liquids J. Raman Spectrosc. 2011, 42, 522-528 10.1002/jrs.2713
38. Rey, I.; Lassègues, J. C.; Grondin, J.; Servant, L. Infrared and Raman Study of the Peo-Litfsi Polymer Electrolyte Electrochim. Acta 1998, 43, 1505-1510 10.1016/S0013-4686(97)10092-5
39. Yamada, Y.; Yaegashi, M.; Abe, T.; Yamada, A. A Superconcentrated Ether Electrolyte for Fast-Charging Li-Ion Batteries Chem. Commun. (Cambridge, U. K.) 2013, 49, 11194-6 10.1039/c3cc46665e