Molecular insights into the electric double layers of ionic liquids on Au(100) electrodes

ACS Applied Materials and Interfaces

Volumn 6, Issue 15, 2014, Pages 12556-12565

  Sha, Maolin ^a   Dou, Qiang ^b   Luo, Fabao ^a   Zhu, Guanglai ^c   Wu, Guozhong ^b  

^a HEFEI NORMAL UNIVERSITY   (China)

^b SHANGHAI INSTITUTE OF APPLIED PHYSICS   (China)

^c ANHUI NORMAL UNIVERSITY   (China)

Author keywords

adsorption; electric double layer; ionic liquid; molecular dynamics simulation

Indexed keywords

ADSORPTION; BINDING ENERGY; CAPACITANCE; ELECTROCHEMISTRY; ELECTRODES; MOLECULAR DYNAMICS; NEGATIVE IONS; POSITIVE IONS;

1-BUTYL-3-METHYL-IMIDAZOLIUM HEXAFLUOROPHOSPHATE; DIFFERENTIAL CAPACITANCE; ELECTRIC DOUBLE LAYER; INTERACTION ENERGIES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR INSIGHTS; POTENTIAL OF ZERO CHARGE; SINGLE-CRYSTALLINE;

IONIC LIQUIDS;

EID: 84906238847     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am502413m     Document Type: Article

References (64)

1. Welton, T. Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis Chem. Rev. 1999, 99, 2071-2084
2. Rogers, R. D.; Seddon, K. R. Ionic Liquids-Solvents of the Future? Science. 2003, 302, 792-793
3. Robinson, J.; Osteryoun, R. A. An Electrochemical and Spectroscopic Study of Some Aromatic Hydrocarbons in the Room Temperature Molten Salt System Aluminum Chloride-n -butylpyridinium Chloride J. Am. Chem. Soc. 1979, 101, 323-327
4. Mezger, M.; Schröder, H.; Reichert, H.; Schramm, S.; Okasinski, J. S.; Schröder, S.; Honkimäki, V.; Deutsch, M.; Ocko, B. M.; Ralston, J.; Rohwerder, M.; Stratmann, M.; Dosch, H. Molecular Layering of Fluorinated Ionic Liquids at a Charged Sapphire (0001) Surf. Sci. 2008, 322, 424-428
5. Wang, P.; Bernard, W.; Robin, H.; Moser, J.; Teuscher, J.; Kantlehner, W.; Mezger, J.; Stoyanov, E. V.; Shaik, M. Z.; Michael, G. Charge Separation and Efficient Light Conversion in Sensitized Mesoscopic Solar Cells Based on Binary Ionic Liquids J. Am. Chem. Soc. 2005, 127, 6850-6856
6. Largeot, C.; Portet, C.; Chmiola, J.; Taberna, P. L.; Gogotsi, Y.; Simon, P. Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor J. Am. Chem. Soc. 2008, 130, 2730-2731
7. Chmiola, J.; Yushin, G.; Gogotsi, Y.; Portet, C.; Simon, P.; Taberna, P. L. Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Science 2006, 313, 1760-1763
8. Crowhurst, L.; Lancaster, N. L.; Arlandis, J. M. P.; Welton, T. Manipulating Solute Nucleophilicity with Room Temperature Ionic Liquids J. Am. Chem. Soc. 2004, 126, 11549-11555
9. Hayes, R.; Borisenko, N.; Tam, M. K.; Howlett, P. C.; Endres, F.; Atkin, R. Double Layer Structure of Ionic Liquids at the Au(111) Electrode Interface: An Atomic Force Microscopy Investigation J. Phys. Chem. C 2011, 115, 6855-6863
10. Nanjundiah, C.; McDevitt, S. F.; Koch, V. R. Differential Capacitance Measurements in Solvent-Free Ionic Liquids at Hg and C Interfaces J. Electrochem. Soc. 1997, 144, 3392-3397
11. Alam, M. T.; Islam, M. M.; Okajima, T.; Ohsaka, T. Measurements of Differential Capacitance at Mercury/Room-Temperature Ionic Liquids Interfaces J. Phys. Chem. C 2007, 111, 18326-18333
12. Alam, M. T.; Islam, M. M.; Okajima, T.; Ohsaka, T. Capacitance Measurements in a Series of Room-Temperature Ionic Liquids at Glassy Carbon and Gold Electrode Interfaces J. Phys. Chem. C 2008, 112, 16600-16608
13. Alam, M. T.; Islam, M. M.; Okajima, T.; Ohsaka, T. Electrical Double-Layer in Ionic Liquids: An Understanding of the Unusual Capacitance-Potential Curve at a Nonmetallic Electrode J. Phys. Chem. C 2009, 113, 3386-3389
14. Silva, F.; Gomes, C.; Figueiredo, M.; Costa, R.; Martins, A.; Pereira, C. M. The Electrical Double Layer at the [Bmim][PF6] Ionic Liquid/Electrode Interface-Effect of Temperature on the Differential Capacitance J. Electroanal. Chem. 2008, 622, 153-160
15. Locket, V.; Sedev, R.; Ralston, J.; Horne, M.; Rodopoulos, T. Differential Capacitance of the Electrical Double Layer in Imidazolium-Based Ionic Liquids: Influence of Potential, Cation Size, and Temperature J. Phys. Chem. C 2008, 112, 7486-7495
16. Locket, V.; Horne, M.; Sedev, R.; Rodopoulos, T.; Ralston, J. Differential Capacitance of the Double Layer at the Electrode/Ionic Liquids Interface Phys. Chem. Chem. Phys. 2010, 12, 12499-12512
17. Drüschler, M.; Huber, B.; Passerini, S.; Roling, B. Hysteresis Effects in the Potential-Dependent Double Layer Capacitance of Room Temperature Ionic Liquids at a Polycrystalline Platinum Interface J. Phys. Chem. C 2010, 114, 3614-3617
18. El Abedin, S. Z.; Saad, A. Y.; Farag, H. K.; Borisenko, N.; Liu, Q. X.; Endres, F. Electrodeposition of Selenium, Indium, and Copper in an Air-and Water-Stable Ionic Liquid at Variable Temperatures Electrochim. Acta 2007, 52, 2746-2754
19. Drüschler, M.; Borisenko, N.; Wallauer, J.; Winter, C.; Huber, B.; Endres, F.; Roling, B. New Insights into the Interface between a Single-Crystalline Metal Electrode and an Extremely Pure Ionic Liquid: Slow Interfacial Process and the Influence of Temperature on Interfacial Dynamics Phys. Chem. Chem. Phys. 2012, 14, 5090-5099
20. Gnahm, M.; Pajkossy, T.; Kolb, D. M. The Interface between Au(111) and an Ionic Liquid Electrochim. Acta 2010, 55, 6212-6217
21. Gnahm, M.; Müller, C.; Répánszki, R.; Pajkossy, T.; Kolb, D. M. The Interface between Au(100) and 1-Butyl-3-Methyl-Imidazolium Hexafluorophosphate Phys. Chem. Chem. Phys. 2011, 13, 11627-11633
22. Pajkossy, T.; Kolb, D. M. The Interfacial Capacitance of Au(100) in an Ionic Liquid, 1-Butyl-3-Methyl-Imidazolium hexafluorophosphate Electrochem. Commun. 2011, 13, 284-286
23. Su, Y. Z.; Fu, Y. C.; Yan, J. W.; Chen, Z. B.; Mao, B. W. Double Layer of Au(100)/Ionic Liquid Interface and Its Stability in Imidazolium-Based Ionic Liquids Angew. Chem., Int. Ed. 2009, 48, 5148-5151
24. Su, Y. Z.; Fu, Y. C.; Wei, Y. M.; Yan, J. W.; Mao, B. W. The Electrode/Ionic Liquid Interface: Electric Double Layer and Metal Electrodeposition ChemPhysChem 2010, 11, 2764-2778
25. Atkin, R.; El Abedin, S. Z.; Hayes, R.; Gasparotto, L. H. S.; Borisenko, N.; Endres, F. AFM and STM Studies on the Surface Interaction of [BMP]TFSA and [EMIM]TFSA Ionic Liquids with Au(111) J. Phys. Chem. C 2009, 113, 13266-13272
26. Endres, F.; Borisenko, N.; El Abedin, S. Z.; Hayes, R.; Atkin, R. The Interface Ionic Liquids/Electrodes: In Situ STM and AFM Measurements Faraday Discuss. 2012, 154, 221-233
27. Hayes, R.; Warr, G. G.; Atkin, R. At the Interface: Solvation and Designing Ionic Liquids Phys. Chem. Chem. Phys. 2010, 12, 1709-1723
28. Atkin, R.; Warr, G. G. Structure in Confined Room-Temperature Ionic Liquids J. Phys. Chem. C 2007, 111, 5162-5168
29. 2] Room-Temperature Ionic Liquid at Charged Gold Interfaces Langmuir 2012, 28, 7374-7381
30. Chen, S.; Kobayashi, K.; Kitaura, R.; Miyata, Y.; Shinohara, H. Direct HRTEM Observation of Ultrathin Freestanding Ionic Liquid Film on Carbon Nanotube Grid ACS Nano 2011, 5, 4902-4908
31. Kornyshev, A. A. Double-Layer in Ionic Liquids: Paradigm Change? J. Phys. Chem. B 2007, 111, 5545-5557
32. Fedorov, M. V.; Kornyshev, A. A. Ionic Liquid Near A Charged Walls: Structure and Capacitance of Electrical Double Layer J. Phys. Chem. B 2008, 112, 11868-11872
33. Fedorov, M. V.; Georgi, N.; Kornyshev, A. A. Double Layer in Ionic Liquids: The Nature of the Camel Shape of Capacitance Electrochem. Commun. 2010, 12, 296-299
34. Lauw, Y.; Horne, M. D.; Rodopoulos, T.; Nelson, A.; Leermakers, F. A. M. Electrical Double-Layer Capacitance in Room Temperature Ionic Liquids: Ion-Size and Specific Adsorption Effects J. Phys. Chem. B 2010, 114, 11149-11154
35. Vatamanu, J.; Borodin, O.; Smith, G. D. Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes J. Am. Chem. Soc. 2010, 132, 14825-14833
36. Feng, G.; Huang, J. S.; Sumpter, B. G.; Meunier, V.; Qiao, R. A "Counter-Charge Layer in Generalized Solvents" Framework for Electrical Double Layers in Neat and Hybrid Ionic Liquid Electrolytes Phys. Chem. Chem. Phys. 2011, 13, 14723-14734
37. Wu, P.; Huang, J. S.; Meunier, V.; Sumpter, B. G.; Qiao, R. Complex Capacitance Scaling in Ionic Liquids-Filled Nanopores ACS Nano 2011, 5, 9044-9051
38. 6] Phys. Chem. Chem. Phys. 2009, 11, 5584-5590
39. Merlet, C.; Rotenberg, B.; Madden, P. A.; Taberna, P.; Simon, P.; Gogotsi, Y.; Salanne, M. On the Molecular Origin of Supercapacitance in Nanoporous Carbon Electrodes Nat. Mater. 2012, 11, 306-310
40. Merlet, C.; Salanne, M.; Rotenberg, B.; Madden, P. A. Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations J. Phys. Chem. C 2011, 115, 16613-16618
41. Wang, S.; Li, S.; Cao, Z.; Yan, T. Y. Molecular Dynamic Simulations of Ionic Liquids at Graphite Surface J. Phys. Chem. C 2010, 114, 990-997
42. Oldham, K. B. A Gouy-Chapman-Stern Model of the Double Layer at a (Metal)/(Ionic Liquid) Interface J. Electroanal. Chem. 2008, 613, 131-138
43. Henderson, D.; Wu, J. Z. Electrochemical Properties of the Doubl Layer of an Ionic Liquid Using a Dimer Model Electrolyte and Density Functional Theory J. Phys. Chem. B 2012, 116, 2520-2525
44. Lynden-Bell, R. M.; Frolov, A. I.; Fedorov, M. V. Electrode Screening by Ionic Liquids Phys. Chem. Chem. Phys. 2012, 14, 2693-2701
45. Bazant, M. Z.; Storey, B. D.; Kornyshev, A. A. Double Layer in Ionic Liquids: Overscreening versus Crowding Phys. Rev. Lett. 2011, 106, 046102
46. Lamperski, S.; Outhwaite, C. W.; Bhuiyan, L. B. The Electric Double-Layer Differential Capacitance at and Near Zero Surface Charge for a Restricted Primitive Model Electrolyte J. Phys. Chem. C 2009, 113, 8925
47. Lamperski, S.; Henderson, D. Simulation Study of Capacitance of the Electrical Double Layer of an Electrolyte Near a Highly Charged Electrode Mol. Simul. 2011, 37, 264-268
48. Tazi, S.; Salanne, M.; Simon, C.; Turq, P.; Pounds, M.; Madden, P. A. Potential-Induced Ordering Transition of the Adsorbed Layer at the Ionic Liquid/Electrified Metal Interface J. Phys. Chem. B 2010, 114, 8453-8459
49. Jiang, D.; Jin, Z.; Henderson, D.; Wu, J. Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor J. Phys. Chem. Lett. 2012, 3, 1727-1731
50. Xing, L.; Vatamanu, J.; Smith, G. D.; Bedrov, D. Nanopatterning of Electrode Surfaces As a Potential Route To Improve the Energy of Electric Double-Layer Capacitors: Insight from Molecular Simulations J. Phys. Chem. Lett. 2012, 3, 1124-1129
51. Jorgensen, W. L.; Maxwell, D.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225-11236
52. Canongia Lopes, J. N.; Deschamps, J.; Pódua, A. A. H. Modeling Ionic Liquids Using a Systematic All-Atom Force Field J. Phys. Chem. B 2004, 108, 2038-2047
53. 6] Ionic Liquid on Graphite Surfaces: Molecular Dynamics Simulation J. Chem. Phys. 2008, 128, 134504
54. 6] Ionic Liquid Triggered by Surface Negative Charge Langmuir 2010, 26, 12667-12675
55. Yeh, I.; Berkowitz, M. Ewald Summation for Systems with Slab Geometry J. Chem. Phys. 1999, 111, 3155-3162
56. Yeh, I.; Berkowitz, M. Effects of the Polarizability and Water Density Constraint on the Structure of Water Near Charged Surfaces: Molecular Dynamics Simulations J. Chem. Phys. 2000, 112, 10491-10495
57. Neves, R. S.; Motheo, A. J.; Fartaria, R. P. S.; Fernandes, F. M. S. Modelling Water Adsorption on Au(210) Surfaces, II. Monte Carlo Simulations J. Electroanal. Chem. 2008, 612, 179-185
58. Philpott, M. R.; Glosli, J. N. Electric Potential Near a Charged Metal Surface in Contact with Aqueous Electrolyte J. Electroanal. Chem. 1996, 409, 65-72
59. Guidelli, R.; Schmickler, W. Recent Developments in Models for the Interface between a Metal and an Aqueous Solution Electrochim. Acta 2000, 45, 2317-2338
60. Heinz, H.; Vaia, R. A.; Farmer, B. L.; Naik, R. R. Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials J. Phys. Chem. C 2008, 112, 17281-17290
61. 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
62. Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. Gromacs: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1718
63. Hess, B.; Kutzner, C.; Van Der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
64. Baldelli, S. Surface Structure at the Ionic Liquid-Electrified Metal Interface Acc. Chem. Res. 2008, 41, 421-431