Dominant Decomposition Pathways for Ethereal Solvents in Li-O2 Batteries

Journal of Physical Chemistry Letters

Volumn 6, Issue 10, 2015, Pages 1795-1799

  García, Jeannette M ^a   Horn, Hans W ^a   Rice, Julia E ^a  

^a IBM ALMADEN RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTROLYTES; LITHIUM-AIR BATTERIES; SOLVENTS;

COMPATIBLE MATERIALS; DECOMPOSITION PATHWAY; ELECTROLYTE SOLVENT; EMERGING TECHNOLOGIES; MECHANISTIC PATHWAYS; SALT DECOMPOSITION; SOLVENT DECOMPOSITIONS; TRIFLUOROSULFONAMIDE;

LITHIUM COMPOUNDS;

EID: 84930225988     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b00529     Document Type: Article

References (30)

1. Luntz, A. C.; McCloskey, B. D. Nonaqueous Li-Air Batteries: A Status Report Chem. Rev. 2014, 114, 11721 - 11750
2. Lu, J.; Amine, K. Recent Research Progress on Non-Aqueous Lithium-Air Batteries from Argonne National Laboratory Energies 2013, 6, 6016 - 6044
3. Adams, B. D.; Black, R.; Williams, Z.; Fernandes, R.; Cuisinier, M.; Berg, E. J.; Novak, P.; Murphy, G. K.; Nazar, L. F. Towards a Stable Organic Electrolyte for the Lithium Oxygen Battery Adv. Energy Mater. 2015, 5, n/a - n/a
4. •-) J. Phys. Chem. A 2011, 115, 12399 - 12409
5. 2 Batteries J. Phys. Chem. Lett. 2013, 4, 2989 - 2993
6. 2 Batteries J. Phys. Chem. Lett. 2013, 4, 276 - 279
7. 2 Electrochemistry on C and Its Kinetic Overpotentials: Some Implications for Li-Air Batteries J. Phys. Chem. C 2012, 116, 23897 - 23905
8. Xu, W.; Xiao, J.; Zhang, J.; Wang, D.; Zhang, J.-G. Optimization of Nonaqueous Electrolytes for Primary Lithium/Air Batteries Operated in Ambient Environment J. Electrochem. Soc. 2009, 156, A773 - A779
9. 2 Batteries and Possible Origins J. Phys. Chem. Lett. 2012, 3, 3043 - 3047
10. McCloskey, B. D.; Bethune, D. S.; Shelby, R. M.; Girishkumar, G.; Luntz, A. C. Solvents' Critical Role in Nonaqueous Lithium-Oxygen Battery Electrochemistry J. Phys. Chem. Lett. 2011, 2, 1161 - 1166
11. + Electrolyte Angew. Chem., Int. Ed. 2011, 50, 6351 - 6355
12. 2 Batteries J. Phys. Chem. Lett. 2012, 3, 997 - 1001
13. 2 Battery Using a Lithium Nitrate/ N,N -Dimethylacetamide Electrolyte J. Am. Chem. Soc. 2013, 135, 2076 - 2079
14. Leskes, M.; Moore, A. J.; Goward, G. R.; Grey, C. P. Monitoring the Electrochemical Processes in the Lithium-Air Battery by Solid State NMR Spectroscopy J. Phys. Chem. C Nanomater. Interfaces 2013, 117, 26929 - 26939
15. 2 Battery Nat. Mater. 2013, 12, 1050 - 1056
16. 2 Batteries J. Phys. Chem. Lett. 2014, 5, 1230 - 1235
17. Chadwick, S. T.; Rennels, R. A.; Rutherford, J. L.; Collum, D. B. Are n-BuLi/TMEDA-Mediated Arene Ortholithiations Directed? Substituent-Dependent Rates, Substituent-Independent Mechanisms J. Am. Chem. Soc. 2000, 122, 8640 - 8647
18. Chadwick, S. T.; Ramirez, A.; Gupta, L.; Collum, D. B. N -Butyllithium/N,N,N′,N′-Tetramethylethylenediamine-Mediated Ortholithiations of Aryl Oxazolines: Substrate-Dependent Mechanisms J. Am. Chem. Soc. 2007, 129, 2259 - 2268
19. Vedejs, E.; Fang, H. W. An E-Selective 1,3-Diene Synthesis from Moderated Ylides and Aldehydes J. Org. Chem. 1984, 49, 210 - 212
20. 2 Batteries: Oxidative Stability versus H-Abstraction J. Phys. Chem. Lett. 2014, 5, 2419 - 2424
21. 2 Batteries: Solution-Driven Growth versus Nucleophilic Stability J. Phys. Chem. Lett. 2015, 6, 1254 - 1259
22. Litwinienko, G.; Beckwith, A. L. J.; Ingold, K. U. The Frequently Overlooked Importance of Solvent in Free Radical Syntheses Chem. Soc. Rev. 2011, 40, 2157 - 2163
23. Dakin, H. The Oxidation of Hydroxy Derivatives of Benzaldehyde, Acetophenone and Related Substances Chem. J. 1909, 42, 498
24. We note that one should consider only trends in rate-limiting barrier heights from DFT calculations, rather than absolute barriers.
25. Peverati, R.; Truhlar, D. G. Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation J. Phys. Chem. Lett. 2011, 2, 2810 - 2817
26. Peverati, R.; Truhlar, D. G. Performance of the M11 and M11-L Density Functionals for Calculations of Electronic Excitation Energies by Adiabatic Time-Dependent Density Functional Theory Phys. Chem. Chem. Phys. 2012, 14, 11363 - 11370
27. Chan, B.; Gilbert, A. T. B.; Gill, P. M. W.; Radom, L. Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals J. Chem. Theory Comput. 2014, 10, 3777 - 3783
28. Becke, A. D. Density-functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648 - 5652
29. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104 - 154119
30. 2 Batteries J. Phys. Chem. C 2013, 117, 8041 - 8049