Refined method for predicting electrochemical windows of ionic liquids and experimental validation studies

Journal of Physical Chemistry B

Volumn 118, Issue 23, 2014, Pages 6250-6255

  Zhang, Yong ^a   Shi, Chaojun ^a   Brennecke, Joan F ^a   Maginn, Edward J ^a  

^a University of Notre Dame   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

CLASSICAL MOLECULAR DYNAMICS; ELECTROCHEMICAL WINDOW; ENERGY DIFFERENCES; EXPERIMENTAL VALIDATIONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOCAL ENERGY MINIMA; LOWEST UNOCCUPIED MOLECULAR ORBITAL; STABLE CONFIGURATION;

IONIC LIQUIDS;

EID: 84902436790     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp5034257     Document Type: Article

References (45)

1. Wasserscheid, P. Continuous reactions using ionic liquids as catalytic phase J. Ind. Eng. Chem. 2007, 13, 325-338
2. Plechkova, N.; Seddon, K. R. Applications of ionic liquids in the chemical industry Chem. Rev. 2008, 37, 123-150
3. Maginn, E. J. Molecular simulation of ionic liquids: current status and future opportunities J. Phys.: Condens. Matter 2009, 21 (37) 373101
4. Zhang, S.; Lu, X.; Zhang, Y.; Zhou, Q.; Sun, J.; Han, L.; Yue, G.; Liu, X.; Cheng, W.; Li, S. Ionic Liquids and Relative Process Design. In Molecular Thermodynamics of Complex Systems; Lu, X.; Hu, Y., Eds.; Structure and Bonding 131; Springer: Berlin, 2009; pp 143-191.
5. Hallett, J. P.; Welton, T. Room-temperature ionic liquids: solvents for synthesis and catalysis Chem. Rev. 2011, 111, 3058-3576
6. Wendler, K.; Dommert, F.; Zhao, Y.; Berger, R.; Holm, C.; Delle Site, L. Ionic liquids studied across different scales: a computational perspective Faraday Discuss. 2012, 154, 111-132
7. Wang, H.; Gurau, G.; Rogers, R. D. Ionic liquid processing of cellulose Chem. Soc. Rev. 2012, 41, 1519-1537
8. Galinski, M.; Lewandowski, A.; Stepniak, I. Ionic liquids as electrolytes Electrochim. Acta 2006, 51, 5567-5580
9. Hapiot, P.; Lagrost, C. Electrochemical reactivity in room-temperature ionic liquids Chem. Rev. 2008, 108, 2238-2264
10. Lewandowski, A.; Stepniak, I. Relative molar Gibbs energies of cation transfer from a molecular liquid to ionic liquids at 298.15K Phys. Chem. Chem. Phys. 2003, 5, 4215-4218
11. Xiao, L.; Johnson, K. E. Electrochemistry of 1-butyl-3-methyl-1H- imidazolium tetrafluoroborate ionic liquid J. Electrochem. Soc. 2003, 150, E307-E311
12. Barisci, J. N.; Wallace, G. G.; MacFarlane, D. R.; Baughman, R. H. Investigation of ionic liquids as electrolytes for carbon nanotube electrodes Electrochem. Commun. 2004, 6, 22-27
13. Sato, T.; Masuda, G.; Takagi, K. Electrochemical properties of novel ionic liquids for electric double layer capacitor applications Electrochim. Acta 2004, 49, 3603-3611
14. Tsunashima, K.; Sugiya, M. Physical and electrochemical properties of low-viscosity phosphonium ionic liquids as potential electrolytes Electrochem. Commun. 2007, 9, 2353-2358
15. Kanematsu, S.; Matsumoto, K.; Hagiwara, R. Electrochemically stable fluorohydrogenate ionic liquids based on quaternary phosphonium cations Electrochem. Commun. 2009, 11, 1312-1315
16. Rogers, E. I.; Sljukic, B.; Hardacre, C.; Compton, R. G. Electrochemistry in room-temperature ionic liquids: potential windows at mercury electrodes J. Chem. Eng. Data 2009, 54, 2049-2053
17. + containing ionic liquids J. Appl. Electrochem. 2010, 40, 515-524
18. Seki, S.; Serizawa, N.; Hayamizu, K.; Tsuzuki, S.; Umebayashi, Y.; Takei, K.; Miyashiro, H. Physicochemical and electrochemical properties of 1-ethyl-3-methylimidazolium tris(pentafluoroethyl)trufluorophosphate and 1-ethyl-3-methylimidazolium tetracyanoborate J. Electrochem. Soc. 2012, 159, 967-971
19. Hayyan, M.; Mjalli, F. S.; Hashim, M. A.; AlNashef, I. M.; Mei, T. X. Investigating the electrochemical windows of ionic liquids J. Ind. Eng. Chem. 2013, 19, 106-112
20. Koch, V. R.; Dominey, L. A.; Nanjundiah, C. The intrinsic anodic stability of several anions comprising solvent-free ionic liquids J. Electrochem. Soc. 1996, 143, 798-803
21. Buijs, W.; Witkamp, G.-J.; Kroon, M. C. Correlation between quantum chemically calculated LUMO energies and the electrochemical window of ionic liquids with reduction-resistant anions Int. J. Electrochem. 2012, 2012, 589050
22. Ong, S. P.; Andreussi, O.; Wu, Y.; Marzari, N.; Ceder, G. Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations Chem. Mater. 2011, 23, 2979-2986
23. Suarez, P. A. Z.; Selbach, V. M.; Dullius, J. E. L.; Einloft, S.; Piatnicki, C. M. S.; Azambuja, D. S.; de Souza, R. F.; Dupond, J. Enlarged electrochemical window in dialkyl-imidazolium cation based room-temperature air and water-stable molten salts Electrochim. Acta 1997, 42, 2533-2535
24. Schroder, U.; Wadhawan, J. D.; Compton, R. G.; Marken, F.; Suarez, P. A. Z.; Consorti, C. S.; de Souza, R. F.; Dupont, J. Water-induced accelerated ion diffusion: voltammetric studies in 1-methyl-3-[2,6-(S)-dimethylocten-2-yl] imidazolium tetrafluoroborate, 1-butyl-3-methylimidazolium tetrafluoroborate and hexafluorophosphate ionic liquids New J. Chem. 2000, 24, 1009-1015
25. Buzzeo, M. C.; Hardacre, C.; Compton, R. G. Extended electrochemical windows made accessible by room temperature ionic liquid/organic solvent elecrolytes systems ChemPhysChem 2006, 7, 176-180
26. + reference electrode for use in room temperature ionic liquids Electrochem. Commun. 2006, 8, 1405-1411
27. Zhao, C.; Burrell, G.; Torriero, A. J.; Separovic, F.; Dunlop, N. F.; MacFarlane, D. R.; Bond, A. M. Electrochemistry of room temperature protic ionic liquids J. Phys. Chem. B 2008, 112, 6923-6936
28. O'Mahony, A. M.; Silvester, D. S.; Aldous, L.; Hardacre, C.; Compton, R. G. Effect of water on the electrochemical window and potential limits of room-temperature ionic liquids J. Chem. Eng. Data 2008, 53, 2884-2891
29. Zhang, Y.; Maginn, E. J. The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations Phys. Chem. Chem. Phys. 2012, 14, 12157-12164
30. Zhang, Y.; Maginn, E. J. A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids J. Phys. Chem. B 2012, 116, 10036-10048
31. Wendler, K.; Zahn, S.; Dommert, F.; Berger, R.; Holm, C.; Kirchner, B.; Delle Site, L. Locality and fluctuations: trends in imidazolium-based ionic liquids and beyond J. Chem. Theory Comput. 2011, 7, 3040-3044
32. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and testing of a general amber force field J. Comput. Chem. 2004, 25, 1157-1174
33. Bayly, C.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model J. Phys. Chem. 1993, 97, 10269-10280
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, H.; Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
35. Plimpton, S. Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 1995, 117, 1-19
36. CPMD, http://www.cpmd.org/, Copyright IBM Corp 1990-2008, Copyright MPI fur Festkorperforschung Stuttgart 1997-2001.
37. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1997, 78, 1396
39. Troullier, N.; Martins, J. L. Efficient pseudopotential for plane-wave calculations Phys. Rev. B 1991, 43, 1993-2006
40. Gu, Z.; Brennecke, J. F. Volume expansivities and isothermal compressibilities of imidazolium and pyridinium-based ionic liquids J. Chem. Eng. Data 2002, 47, 339-345
41. Liu, H.; Maginn, E. Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study J. Chem. Phys. 2013, 139, 114508
42. Shi, C.; Quiroz-Guzman, M.; DeSilva, A.; Brennecke, J. F. Physicochemical and electrochemical properties of ionic liquids containing aprotic heterocyclic anions doped with lithium salts J. Electrochem. Soc. 2013, 160, A1604-A1610
43. Abbott, A. P.; Ryder, K. S.; Konig, U. Electrofinishing of metals using eutectic based ionic liquids Trans. Inst. Met. Finish. 2008, 86, 196-204
44. MacFarlane, D. R.; Meakin, P.; Sun, J.; Amini, N.; Forsyth, M. Pyrrolidinium imides: a new family of molten salts and conductive plastic crystal phases J. Phys. Chem. B 1999, 103, 4164-4170
45. MacFarlane, D. R.; Sun, J.; Golding, J.; Meakin, P.; Forsyth, M. High conductivity molten salts based on the imide ion Electrochim. Acta 2000, 45, 1271-1278