Large capacitance enhancement induced by metal-doping in graphene-based supercapacitors: A first-principles-based assessment

ACS Applied Materials and Interfaces

Volumn 6, Issue 15, 2014, Pages 12168-12176

  Paek, Eunsu ^a   Pak, Alexander J ^a   Hwang, Gyeong S ^a  

^a The University of Texas at Austin   (United States)

Author keywords

density functional theory; electric double layer capacitance; ionic liquid; molecular dynamics; quantum capacitance; transition metal

Indexed keywords

CAPACITORS; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; GRAPHENE; GRAPHITE ELECTRODES; IONIC LIQUIDS; MOLECULAR DYNAMICS; TRANSITION METALS;

CAPACITANCE ENHANCEMENT; ELECTRIC DOUBLE LAYER; ELECTRIC DOUBLE LAYER CAPACITANCE; ELECTROCHEMICAL DOUBLE-LAYER CAPACITORS; INTERFACIAL CAPACITANCE; METAL-VACANCY COMPLEXES; QUANTUM CAPACITANCE; RELATIVE CONTRIBUTION;

CAPACITANCE;

EID: 84906248851     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am501395j     Document Type: Article

References (57)

1. Conway, B. E. Electrochemical Supercapacitors: Scientific Fundamentals and Technological Applications; Kluwar Academic: New York, 1999.
2. Wang, G.; Zhang, L.; Zhang, J. A Review of Electrode Materials for Electrochemical Supercapacitors Chem. Soc. Rev. 2012, 41, 797-828
3. Simon, P.; Gogotsi, Y. Capacitive Energy Storage in Nanostructured Carbon-Electrolyte Systems Acc. Chem. Res. 2013, 46, 1094-1103
4. Armand, M.; Endres, F.; MacFarlane, D. R.; Ohno, H.; Scrosati, B. Ionic-liquid Materials for the Electrochemical Challenges of the Future Nat. Mater. 2009, 8, 621-629
5. Liu, H.; Liu, Y.; Li, J. Ionic Liquids in Surface Electrochemistry Phys. Chem. Chem. Phys. 2010, 12, 1685-1697
6. Qiu, Y.; Zhang, X.; Yang, S. High Performance Supercapacitors based on Highly Conductive Nitrogen-doped Graphene Sheets Phys. Chem. Chem. Phys. 2011, 13, 12554-12558
7. Jeong, H. M.; Lee, J. W.; Shin, W. H.; Choi, Y. J.; Shin, H. J.; Kang, J. K.; Choi, J. W. Nitrogen-doped Graphene for High-Performance Ultracapacitors and the Importance of Nitrogen-doped Sites at Basal Planes Nano Lett. 2011, 11, 2472-2477
8. Jiang, B.; Tian, C.; Wang, L.; Sun, L.; Chen, C.; Nong, X.; Qiao, Y.; Fu, H. Highly Concentrated, Stable Nitrogen-doped Graphene for Supercapacitors: Simultaneous Doping and Reduction Appl. Surf. Sci. 2012, 258, 3438-3443
9. Sun, L.; Wang, L.; Tian, C.; Tan, T.; Xie, Y.; Shi, K.; Li, M.; Fu, H. Nitrogen-doped Graphene with High Nitrogen Level via a One-Step Hydrothermal Reaction of Graphene Oxide with Urea for Superior Capacitive Energy Storage RSC Adv. 2012, 2, 4498-4506
10. Xia, J.; Chen, F.; Li, J.; Tao, N. Measurement of the Quantum Capacitance of Graphene Nat. Nanotechnol. 2009, 4, 505-509
11. Stoller, M. D.; Magnuson, C. W.; Zhu, Y.; Murali, S.; Suk, J. W.; Piner, R.; Ruoff, R. S. Interfacial Capacitance of Single Layer Graphene Energy Environ. Sci. 2011, 4, 4685-4689
12. 6] Ionic Liquid J. Electrochem. Soc. 2013, 160, A1-A10
13. Zhang, L. L.; Zhao, X.; Ji, H.; Stoller, M. D.; Lai, L.; Murali, S.; Mcdonnell, S.; Cleveger, B.; Wallace, R. M.; Ruoff, R. S. Nitrogen Doping of Graphene and Its Effect on Quantum Capacitance, and a New Insight on the Enhanced Capacitance of N-doped Carbon Energy Environ. Sci. 2012, 5, 9618-9625
14. Paek, E.; Pak, A. J.; Kweon, K. E.; Hwang, G. S. On the Origin of the Enhanced Supercapacitor Performance of Nitrogen-doped Graphene J. Phys. Chem. C 2013, 117, 5610-5616
15. Pak, A. J.; Paek, E.; Hwang, G. S. Tailoring the Performance of Graphene-based Supercapacitors using Topological Defects: A Theoretical Assessment Carbon 2014, 68, 734-41
16. Pak, A. J.; Paek, E.; Hwang, G. S. Relative Contributions of Quantum and Double Layer Capacitance to the Supercapacitor Performance of Carbon Nanotubes in an Ionic Liquid Phys. Chem. Chem. Phys. 2013, 15, 19741-19747
17. Paek, E.; Pak, A. J.; Hwang, G. S. Curvature Effects on the Interfacial Capacitance of Carbon Nanotubes in an Ionic Liquid J. Phys. Chem. C 2013, 117, 23539-23546
18. Mao, Y.; Yuan, J.; Zhong, J. Density Functional Calculation of Transition Metal Adatom Adsorption on Graphene J. Phys.: Condens. Matter 2008, 20, 115209
19. Giovannetti, G.; Khomyakov, P.; Brocks, G.; Karpan, V.; van den Brink, J.; Kelly, P. Doping Graphene with Metal Contacts Phys. Rev. Lett. 2008, 101, 026803
20. Pi, K.; McCreary, K.; Bao, W.; Han, W.; Chiang, Y.; Li, Y.; Tsai, S.-W.; Lau, C.; Kawakami, R. Electronic Doping and Scattering by Transition Metals on Graphene Phys. Rev. B 2009, 80, 075406
21. Cao, C.; Wu, M.; Jiang, J.; Cheng, H.-P. Transition Metal Adatom and Dimer Adsorbed on Graphene: Induced Magnetization and Electronic Structures Phys. Rev. B 2010, 81, 205424
22. Gupta, S. K.; Soni, H. R.; Jha, P. K. Electronic and Phonon Bandstructures of Pristine Few Layer and Metal Doped Graphene Using First Principles Calculations AIP Adv. 2013, 3, 032117
23. Santos, J. E.; Peres, N. M. R.; Lopes dos Santos, J. M. B.; Castro Neto, A. H. Electronic Doping of Graphene by Deposited Transition Metal Atoms Phys. Rev. B 2011, 84, 085430
24. Gutés, A.; Hsia, B.; Sussman, A.; Mickelson, W.; Zettl, A.; Carraro, C.; Maboudian, R. Graphene Decoration with Metal Nanoparticles: Towards Easy Integration for Sensing Applications Nanoscale 2012, 4, 438-440
25. Vadahanambi, S.; Jung, J.-H.; Oh, I.-K. Microwave Syntheses of Graphene and Graphene Decorated with Metal Nanoparticles Carbon N. Y. 2011, 49, 4449-4457
26. Ren, Y.; Chen, S.; Cai, W.; Zhu, Y.; Zhu, C.; Ruoff, R. S. Controlling the Electrical Transport Properties of Graphene by in Situ Metal Deposition Appl. Phys. Lett. 2010, 97, 053107
27. Giovanni, M.; Poh, H. L.; Ambrosi, A.; Zhao, G.; Sofer, Z.; Šaněk, F.; Khezri, B.; Webster, R. D.; Pumera, M. Noble Metal (Pd, Ru, Rh, Pt, Au, Ag) Doped Graphene Hybrids for Electrocatalysis Nanoscale 2012, 4, 5002-5008
28. Kim, G.; Jhi, S.-H.; Lim, S.; Park, N. Effect of Vacancy Defects in Graphene on Metal Anchoring and Hydrogen Adsorption Appl. Phys. Lett. 2009, 94, 173102
29. Krasheninnikov, A. V.; Lehtinen, P. O.; Foster, A. S.; Pyykkö, P.; Nieminen, R. M. Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism Phys. Rev. Lett. 2009, 102, 126807
30. Santos, E. J. G.; Ayuela, A.; Sánchez-Portal, D. First-Principles Study of Substitutional Metal Impurities in Graphene: Structural, Electronic and Magnetic Properties New J. Phys. 2010, 12, 053012
31. Rodríguez-Manzo, J. A.; Cretu, O.; Banhart, F. Trapping of Metal Atoms in Vacancies of Carbon Nanotubes and Graphene ACS Nano 2010, 4, 3422-3428
32. Wang, H.; Wang, Q.; Cheng, Y.; Li, K.; Yao, Y.; Zhang, Q.; Dong, C.; Wang, P.; Schwingenschlögl, U.; Yang, W.; Zhang, Z. Z. Doping Monolayer Graphene with Single Atom Substitutions Nano Lett. 2012, 12, 141-144
33. El-Barbary, A. A.; Telling, R. H.; Ewels, C. P.; Heggie, M. I.; Briddon, P. R. Structure and Energetics of the Vacancy in Graphite Phys. Rev. B 2003, 68, 144107
34. Henkelman, G.; Arnaldsson, A.; Jónsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36, 354-360
35. Wu, M.; Cao, C.; Jiang, J. Z. Electronic Structure of Substitutionally Mn-doped Graphene New J. Phys. 2010, 12, 063020
36. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
37. 6] Ionic Liquid on Graphite Surfaces: Molecular Dynamics Simulation J. Chem. Phys. 2008, 128, 134504
38. 6] Phys. Chem. Chem. Phys. 2009, 11, 5584-5590
39. Feng, G.; Qiao, R.; Huang, J.; Dai, S.; Sumpter, B. G.; Meunier, V. The Importance of Ion Size and Electrode Curvature on Electrical Double Layers in Ionic Liquids Phys. Chem. Chem. Phys. 2011, 13, 1152-1161
40. Wang, S.; Li, S.; Cao, Z.; Yan, T. Molecular Dynamic Simulations of Ionic Liquids at Graphite Surface J. Phys. Chem. C 2010, 114, 990-995
41. Mezger, M.; Schröder, H.; Reichert, H.; Schramm, S.; Okasinski, J. S.; Schöder, 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
42. Liu, Y.; Zhang, Y.; Wu, G.; Hu, J. Coexistence of Liquid and Solid Phases of Bmim-PF6 Ionic Liquid on Mica Surfaces at Room Temperature J. Am. Chem. Soc. 2006, 128, 7456-7457
43. Bovio, S.; Podesta, A.; Lenardi, C.; Milani, P.; Na, C. I. M. I.; Fisica, D. Evidence of Extended Solidlike Layering in [Bmim][NTf2] Ionic Liquid Thin Films At Room-Temperature J. Phys. Chem. B 2009, 6600-6603
44. Bazant, M. Z.; Storey, B. D.; Kornyshev, A. A. Double Layer in Ionic Liquids: Overscreening Vs. Crowding Phys. Rev. Lett. 2011, 106, 046102
45. Merlet, C.; Péan, C.; Rotenberg, B.; Madden, P. A.; Simon, P.; Salanne, M. Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces? J. Phys. Chem. Lett. 2013, 4, 264-268
46. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
47. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
48. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set J. Phys. Rev. B 1996, 54, 11169-11186
49. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
50. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-92
51. Jorgensen, W. L.; Maxwell, D. S.; 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. Kaminski, G.; Jorgensen, W. L. Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling Organic Liquids J. Phys. Chem. 1996, 100, 18010-18013
53. 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, 17281-90
54. Minonishi, Y.; Ishioka, S.; Koiwa, M.; Morozumi, S.; Yamaguchi, M. The Core Structures of 1/3 < 1123> {1122} Edge Dislocations in H.C.P. Metals Philos. Mag. A 1981, 43, 1017-26
55. 6] Fluid Phase Equilib. 2005, 228-229, 207-211
56. Hoover, W. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
57. Plimpton, S. J. Fast Parallel Algorithms for Short-Range Molecular Dynamic J. Comput. Phys. 1995, 117, 1-19