Predicting the electrochemical behavior of lithium nitrite in acetonitrile with quantum chemical methods

Journal of the American Chemical Society

Volumn 136, Issue 8, 2014, Pages 3087-3096

  Bryantsev, Vyacheslav S ^a   Uddin, Jasim ^a   Giordani, Vincent ^a   Walker, Wesley ^a   Chase, Gregory V ^a   Addison, Dan ^a  

^a Liox Power Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER CALCULATIONS; CYCLIC VOLTAMMOGRAMS; ELECTROCHEMICAL BEHAVIORS; ELECTROLYTE STABILITY; IMPLICIT SOLVATION MODELS; QUANTUM-CHEMICAL METHODS; SOLID ELECTROLYTE INTERPHASE; THEORETICAL CALCULATIONS;

ACETONITRILE; CHARGING (BATTERIES); DIMERS; ELECTROCHEMICAL OXIDATION; ELECTROLYTES; LITHIUM; NITROGEN COMPOUNDS; NITROGEN OXIDES; QUANTUM CHEMISTRY; REDOX REACTIONS;

LITHIUM BATTERIES;

ACETONITRILE; LITHIUM; NITRITE;

ARTICLE; CALCULATION; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; OXIDATION; OXIDATION REDUCTION POTENTIAL; QUANTUM CHEMISTRY;

EID: 84896886344     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja410766n     Document Type: Article

References (51)

1. Girishkumar, G.; McCloskey, B.; Luntz, A. C.; Swanson, S.; Wilcke, W. J. J. Phys. Chem. Lett. 2010, 1, 2193-2203
2. Bruce, P. G.; Freunberger, S. A.; Hardwick, L. J.; Tarascon, J.-M. Nat. Mater. 2012, 12, 19-29
3. Christensen, J.; Albertus, P.; Sanchez-Carrera, R. S.; Lohmann, T.; Kozinsky, B.; Liedtke, R.; Ahmed, J.; Kojic, A. J. Electrochem. Soc. 2012, 159, R1-R30
4. Shao, Y.; Ding, F.; Xiao, J.; Zhang, J.; Xu, W.; Park, S.; Zhang, J.-G.; Wang, Y.; Liu, J. Adv. Funct. Mater. 2013, 23, 987-1004
5. Cheng, F.; Chen, J. Chem. Soc. Rev. 2012, 41, 2172-2192
6. Walker, W.; Giordani, V.; Uddin, J.; Bryantsev, V. S.; Chase, G. V.; Addison, D. A. J. Am. Chem. Soc. 2013, 135, 2076-2079
7. Bryantsev, V. S.; Uddin, J.; Giordani, V.; Walker, W.; Addison, D.; Chase, G. V. J. Electrochem. Soc. 2013, 160, A160-A171
8. Poris, J.; Raistrick, I.; Huggins, R. Proc. Electrochem. Soc. 1984, 84-2, 313-321
9. Aurbach, D.; Pollak, E.; Elazari, R.; Salitra, G.; Kelley, C.; Affinito, J. J. Electrochem. Soc. 2009, 156, A694-A702
10. Zhang, S. S. Electrochim. Acta 2012, 70, 344-348
11. Giordani, V.; Walker, W.; Bryantsev, V. S.; Uddin, J.; Chase, G. V.; Addison, D. A. J. Electrochem. Soc. 2013, 160, A1544-A1550
12. Uddin, J.; Bryantsev, V. S.; Giordani, V.; Walker, W.; Chase, G. V.; Addison, D. A. J. Phys. Chem. Lett. 2013, 4, 3760-3765
13. Martins, M. E.; Calandra, A. J.; Arvía, A. J. Electrochim. Acta 1970, 15, 111-126
14. Castellano, C. E.; Wargon, J. A.; Arvía, A. J. Electroanal. Chem. Interfacial Electrochem. 1973, 47, 371-372
15. Bontempelli, G.; Mazzocchin, G.-A.; Magno, F. Electroanal. Chem. Interfacial Electrochem. 1974, 55, 91-100
16. Bontempelli, G.; Mazzocchin, G.-A.; Magno, F.; Seeber, R. Electroanal. Chem. Interfacial Electrochem. 1974, 55, 101-107
17. Lee, K. Y.; Kuchynka, D. J.; Kochi, J. K. Inorg. Chem. 1990, 29, 4196-4204
18. Lee, K. Y.; Amatore, C.; Kochi, J. K. J. Phys. Chem. 1991, 95, 1285-1294
19. Boughriet, A.; Fischer, J. C.; Leman, G.; Wartel, M. Bull. Soc. Chim. Fr. 1985, 1, 8-13
20. Boughriet, A.; Coumare, A.; Wartel, M. Electrochim. Acta 1990, 35, 389-397
21. Boughriet, A.; Wartel, M. J. Electroanal. Chem. 1993, 362, 167-176
22. Broder, T. L.; Silvester, D. S.; Aldous, L.; Hardacre, C.; Compton, R. G. J. Phys. Chem. B 2007, 111, 7778-7785
23. Bryantsev, V. S.; Diallo, M. S.; Goddard, W. A., III J. Phys. Chem. B 2008, 112, 9709-9719
24. Bryantsev, V. S. Theor. Chem. Acc. 2012, 131, 1250-1-7
25. Möller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622
26. Straatsma, T. P.; Aprà, E.; Windus, T. L.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Harrison, R. NWChem, A Computational Chemistry Package for Parallel Computers, version 5.1; Pacific Northwest National Laboratory, Richland, WA, 2007.
27. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910-1918
28. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483
29. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718-8733
30. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023
31. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806
32. Koch, H.; Fernandez, B.; Christiansen, O. J. Chem. Phys. 1998, 108, 2784-1-7
33. Liu, W.-G.; Goddard, W. A., III. J. Am. Chem. Soc. 2012, 134, 12970-12978
34. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
35. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
36. Zhao, Y.; Truhlar, D. G. A J. Chem. Phys. 2006, 125, 194101-1-17
37. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241
38. Jaguar, version 7.7, Schrödinger, LLC, New York, 2010.
39. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2011, 115, 14556-14562
40. Boughriet, A.; Wartel, M.; Fischer, J. C. J. Electroanal. Chem. 1985, 190, 103-115
41. Blanco, M. J. Comput. Chem. 1991, 12, 237-247
42. Fan, C. F.; Olafson, B. D.; Blanco, M.; Hsu, S. L. Macromolecules 1992, 25, 3667-3676
43. Rudolph, M. J. Comput. Chem. 2005, 26, 1193-1204; see also www.ElchSoft.com.
44. Feller, D.; Dixon, D. A. J. Chem. Phys. 2001, 115, 3484-1-13
45. Řezáč, J.; Hobza, P. J. Chem. Theory Comput. 2013, 9, 2151-2155
46. NIST Chemistry Webbook; NIST: Gaithersburg, MD, 2005, http://webbook.nist.gov/chemistry/
47. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2007, 111, 408-422
48. Bryantsev, V. S.; Addison, D.; Chase, G. V. J. Electrochem. Soc. 2013, 160, H818-H819
49. Macías-Ruvalcaba, N. A.; Evans, D. H. J. Phys. Chem. B 2010, 114, 1285-1292
50. Boughriet, A.; Wartel, M.; Fischer, J. C.; Auger, Y. J. Electroanal. Chem. 1985, 186, 201-209
51. Gary, R. M. Synthetic Nitrogen Products: A Practical Guide to the Products and Processes; Kluwer Academic/Plenum Publishers: New York, 2004.