Interactions of dimethoxy ethane with Li2O2 clusters and likely decomposition mechanisms for Li-O2 batteries

Journal of Physical Chemistry C

Volumn 117, Issue 16, 2013, Pages 8041-8049

  Assary, Rajeev S ^a   Lau, Kah Chun ^a   Amine, Khalil ^a   Sun, Yang Kook ^b   Curtiss, Larry A ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b Hanyang University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

DECOMPOSITION MECHANISM; DECOMPOSITION PATHWAY; ELECTROLYTE DECOMPOSITION; ENTHALPY OF ACTIVATION; HYDROGEN ABSTRACTION; NON-AQUEOUS ELECTROLYTES; PROTON ABSTRACTION; THEORETICAL METHODS;

ABSTRACTING; ATOMS; CARBOXYLATION; CRYSTAL GROWTH; ELECTROLYTES; ETHANE; HYDROGEN; OXIDATION; OXYGEN; PEROXIDES; PROTONS; SURFACE DEFECTS;

LITHIUM;

EID: 84876831348     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp400229n     Document Type: Article

References (40)

1. Abraham, K. M.; Jiang, Z. A Polymer Electrolyte-Based Rechargeable Lithium/Oxygen Battery J. Electrochem. Soc. 1996, 143, 1-5
2. 2 Electrode for Lithium Batteries J. Am. Chem. Soc. 2006, 128, 1390-1393
3. 2 Battery J. Electrochem. Soc. 2011, 158, A302-A308
4. Laoire, C. O.; Mukerjee, S.; Abraham, K. M.; Plichta, E. J.; Hendrickson, M. A. Influence of Nonaqueous Solvents on the Electrochemistry of Oxygen in the Rechargeable Lithium-Air Battery J. Phys. Chem. C 2010, 114, 9178-9186
5. Girishkumar, G.; McCloskey, B.; Luntz, A. C.; Swanson, S.; Wilcke, W. Lithium-Air Battery: Promise and Challenges J. Phys. Chem. Lett. 2010, 1, 2193-2203
6. 2 Batteries J. Phys. Chem. Lett. 2012, 997-1001
7. Zhang, Z.; Lu, J.; Assary, R. S.; Du, P.; Wang, H.-H.; Sun, Y.-K.; Qin, Y.; Lau, K. C.; Greeley, J.; Redfern, P. C.; Iddir, H.; Curtiss, L. A.; Amine, K. Increased Stability Toward Oxygen Reduction Products for Lithium-Air Batteries with Oligoether-Functionalized Silane Electrolytes J. Phys. Chem. C 2011, 115, 25535-25542
8. Mizuno, F.; Nakanishi, S.; Kotani, Y.; Yokoishi, S.; Iba, H. Rechargaeable Li-Air Batteries with Carbonate-Based Liquid Electrolytes Electrochemistry 2010, 78, 403-405
9. Shao, Y.; Park, S.; Xiao, J.; Zhang, J.-G.; Wang, Y.; Liu, J. Electrocatalysts for Nonaqueous Lithium-Air Batteries: Status, Challenges, and Perspective ACS Catal. 2012, 2, 844-857
10. Kraytsberg, A.; Ein-Eli, Y. Review on Lithium-Air Batteries: Opportunities, Limitations and Perspective J. Power Sources 2011, 196, 886-893
11. 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
12. 2 Battery with Alkyl Carbonate Electrolytes J. Am. Chem. Soc. 2011, 133, 8040-8047
13. Freunberger, S. A.; Chen, Y.; Drewett, N. E.; Hardwick, L. J.; Bardé, F.; Bruce, P. G. The Lithium-Oxygen Battery with Ether-Based Electrolytes Angew. Chem., Int. Ed. 2011, 50, 8609-8613
14. Christensen, J.; Albertus, P.; Sanchez-Carrera, R. S.; Lohmann, T.; Kozinsky, B.; Liedtke, R.; Ahmed, J.; Kojic, A. A Critical Review of Li/Air Batteries J. Electrochem. Soc. 2011, 159, R1-R30
15. 2 Batteries J. Am. Chem. Soc. 2011, 133, 18038-18041
16. 2 and Li-S Batteries with High Energy Storage Nat. Mater. 2011, 11, 19-29
17. Veith, G. M.; Dudney, N. J.; Howe, J.; Nanda, J. Spectroscopic Characterization of Solid Discharge Products in Lithium-Air Cells with Aprotic Carbonate Electrolytes J. Phys. Chem. C 2011, 115, 14325-14333
18. 2 Cells Adv. Energy Mater. 2012, 3, 75-84
19. Bryantsev, V. S.; Blanco, M. Computational Study of the Mechanisms of Superoxide-Induced Decomposition of Organic Carbonate-Based Electrolytes J. Phys. Chem. Lett. 2011, 2, 379-383
20. Read, J. Ether-Based Electrolytes for the Lithium/Oxygen Organic Electrolyte Battery J. Electrochem. Soc. 2006, 153, A96-A100
21. Jung, H.-G.; Hassoun, J.; Park, J.-B.; Sun, Y.-K.; Scrosati, B. An Improved High-Performance Lithium-Air Battery Nat. Chem 2012, 4, 579-585
22. 2/LiOH Crystallization J. Am. Chem. Soc. 2012, 134, 2902-2905
23. 2 Batteries Electrochim. Acta 2012, 64, 29-34
24. 2 Batteries by Nonresonant Inelastic X-ray Scattering J. Phys. Chem. C 2012, 116, 18132-18138
25. 2 Battery with a Dimethylformamide Electrolyte J. Am. Chem. Soc. 2012, 134, 7952-7957
26. 2 Battery Using an Ether-Based Solvent: Insights from Experimental and Computational Studies ChemSusChem 2012, 6, 51-55
27. Bryantsev, V. S.; Faglioni, F. Predicting Autoxidation Stability of Ether and Amide-Based Electrolyte Solvents for Li-Air Batteries J. Phys. Chem. A 2012, 116, 7128-7138
28. Lau, K. C.; Assary, R. S.; Redfern, P.; Greeley, J.; Curtiss, L. A. Electronic Structure of Lithium Peroxide Clusters and Relevance to Lithium-Air Batteries J. Phys. Chem. C 2012, 116, 23890-23896
29. Radin, M. D.; Rodriguez, J. F.; Tian, F.; Siegel, D. J. Lithium Peroxide Surfaces Are Metallic, While Lithium Oxide Surfaces Are not J. Am. Chem. Soc. 2012, 134, 1093-1103
30. 2Bbattery Phys. Chem. Chem. Phys. 2013, 15, 3764-3771
31. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. Gaussian-4 Theory using Reduced Order Perturbation Theory J. Chem. Phys. 2007, 127, 124105
32. Assary, R. S.; Curtiss, L. A.; Redfern, P. C.; Zhang, Z.; Amine, K. Computational Studies of Polysiloxanes: Oxidation Potentials and Decomposition Reactions J. Phys. Chem. C 2011, 115, 12216-12223
33. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions J. Phys. Chem. B 2009, 113, 6378-6396
34. Frisch, M. J., Gaussian 09, Rev C.01; Gaussian Inc.: Wallingford, CT, 2009. (See Supporting Information for complete citation).
35. CPMD: http://www.cpmd.org/: Copyright MPI für Festkö rperforschung Stuttgart 1997-2001, 1997-2008.
36. Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474
37. Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
38. 2): A Model Study Chem. Mater. 2012, 25, 77-84
39. Sawyer, D. T.; Valentine, J. S. How Super is Superoxide? Acc. Chem. Res. 1981, 14, 393-400
40. Sawyer, D. T.; Gibian, M. J.; Morrison, M. M.; Seo, E. T. On the Chemical Reactivity of Superoxide Ion J. Am. Chem. Soc. 1978, 100, 627-628