Chemical structure of oxidized multilayer epitaxial graphene: A density functional theory study

Journal of Physical Chemistry C

Volumn 117, Issue 12, 2013, Pages 6267-6274

  Zhou, Si ^a   Kim, Suenne ^a   Bongiorno, Angelo ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONAL THEORY STUDIES; ENERGETIC STABILITY; GRAPHENE OXIDE FILMS; HOMOGENEOUS DISTRIBUTION; INTERCALATED WATER; MULTILAYER GRAPHENE; OXYGEN FUNCTIONAL GROUPS;

DENSITY FUNCTIONAL THEORY; EPITAXIAL GROWTH; MULTILAYERS; OXIDATION; OXIDE FILMS; PHOTOELECTRONS; SILICON CARBIDE; SPECTRUM ANALYSIS; X RAY PHOTOELECTRON SPECTROSCOPY;

GRAPHENE;

EID: 84875735675     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp400128t     Document Type: Article

References (78)

1. Wei, Z.; Wang, D.; Kim, S.; Kim, S.-Y.; Hu, Y.; Yakes, M. K.; Laracuente, A. R.; Dai, Z.; Marder, S. R.; Berger, C. Nanoscale Tunable Reduction of Graphene Oxide for Graphene Electronics Science 2010, 328, 1373-1376
2. Wu, X.; Sprinkle, M.; Li, X.; Ming, F.; Berger, C.; de Heer, W. A. Epitaxial-Graphene/Graphene-Oxide Junction: An Essential Step Towards Epitaxial Graphene Electronics Phys. Rev. Lett. 2008, 101, 026801
3. Eda, G.; Fanchini, G.; Chhowalla, M. Large-Area Ultrathin Films of Reduced Graphene Oxide as a Transparent and Flexible Electronic Material Nat. Nanotechnol. 2008, 3, 270-274
4. Robinson, J. T.; Zalalutdinov, M.; Baldwin, J. W.; Snow, E. S.; Wei, Z.; Sheehan, P.; Houston, B. H. Wafer-Scale Reduced Graphene Oxide Films for Nanomechanical Devices Nano Lett. 2008, 8, 3441-3445
5. Medhekar, N. V.; Ramasubramaniam, A.; Ruoff, R. S.; Shenoy, V. B. Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties ACS Nano 2010, 4, 2300-2306
6. Robinson, J. T.; Perkins, F. K.; Snow, E. S.; Wei, Z. Q.; Sheehan, P. E. Reduced Graphene Oxide Molecular Sensors Nano Lett. 2008, 8, 3137-3140
7. Potts, J. R.; Dreyer, D. R.; Bielawski, C. W.; Ruoff, R. S. Graphene-Based Polymer Nanocomposites Polymer 2011, 52, 5-25
8. Putz, K. W.; Compton, O. C.; Palmeri, M. J.; Nguyen, S. T.; Brinson, L. C. High-Nanofiller-Content Graphene Oxide-Polymer Nanocomposites via Vacuum-Assisted Self-Assembly Adv. Funct. Mater. 2010, 20, 3322-3329
9. Dreyer, D. R.; Jarvis, K. A.; Ferreira, P. J.; Bielawski, C. W. Graphite Oxide as a Dehydrative Polymerization Catalyst: a One-Step Synthesis of Carbon-Reinforced Poly(Phenylene Methylene) Composites Macromolecules 2011, 44, 7659-7667
10. Dreyer, D. R.; Bielawski, C. W. Carbocatalysis: Heterogeneous Carbons Finding Utility in Synthetic Chemistry Chem. Sci. 2011, 2, 1233-1240
11. Dreyer, D. R.; Jia, H.; Bielawski, C. W. Graphene Oxide: A Convenient Carbocatalyst for Facilitating Oxidation and Hydration Reactions Angew. Chem., Int. Ed. 2010, 49, 6813-6816
12. Jia, H.; Dreyer, D. R.; Bielawski, C. W. Graphite Oxide as an Auto-Tandem Oxidation-Hydration-Aldol Coupling Catalyst Adv. Synth. Catal. 2011, 353, 528-532
13. Gao, W.; Singh, N.; Song, L.; Liu, Z.; Reddy, A. L. M.; Ci, L.; Vajtai, R.; Zhang, Q.; Wei, B.; Ajayan, P. M. Direct Laser Writing of Micro-Supercapacitors on Hydrated Graphite Oxide Films Nat. Nanotechnol. 2011, 6, 496-500
14. Wang, D.; Kou, R.; Choi, D.; Yang, Z.; Nie, Z.; Li, J.; Saraf, L. V.; Hu, D.; Zhang, J.; Graff, G. L. Ternary Self-Assembly of Ordered Metal Oxide-Graphene Nanocomposites for Electrochemical Energy Storage ACS Nano 2010, 4, 1587-1595
15. Kim, T. Y.; Lee, H. W.; Stoller, M.; Dreyer, D. R.; Bielawski, C. W.; Ruoff, R. S.; Suh, K. S. High-Performance Supercapacitors Based on Poly(Ionic Liquid)-Modified Graphene Electrodes ACS Nano 2011, 5, 436-442
16. Loh, K. P.; Bao, Q.; Eda, G.; Chhowalla, M. Graphene Oxide as a Chemically Tunable Platform for Optical Applications Nature Chem. 2010, 2, 1015-1024
17. Brodie, B. Note Sur un Nouveau Procédé pour la Purification et la Désagrégation du Graphite Ann. Chim. Phys. 1855, 45, 351-353
18. Schniepp, H. C.; Li, J.-L.; McAllister, M. J.; Sai, H.; Herrera-Alonso, M.; Adamson, D. H.; Prud'homme, R. K.; Car, R.; Saville, D. A.; Aksay, I. A. Functionalized Single Graphene Sheets Derived from Splitting Graphite Oxide J. Phys. Chem. B 2006, 110, 8535-8539
19. Gómez-Navarro, C.; Weitz, R. T.; Bittner, A. M.; Scolari, M.; Mews, A.; Burghard, M.; Kern, K. Electronic Transport Properties of Individual Chemically Reduced Graphene Oxide Sheets Nano Lett. 2007, 7, 3499-3503
20. Paci, J. T.; Belytschko, T.; Schatz, G. C. Computational Studies of the Structure, Behavior upon Heating, and Mechanical Properties of Graphite Oxide J. Phys. Chem. C 2007, 111, 18099-18111
21. Gao, W.; Alemany, L. B.; Ci, L.; Ajayan, P. M. New Insights into the Structure and Reduction of Graphite Oxide Nature Chem. 2009, 1, 403-408
22. Yang, D.; Velamakanni, A.; Bozoklu, G.; Park, S.; Stoller, M.; Piner, R. D.; Stankovich, S.; Jung, I.; Field, D. A.; C., A. V., Jr. Chemical Analysis of Graphene Oxide Films after Heat and Chemical Treatments by X-ray Photoelectron and Micro-Raman Spectroscopy Carbon 2009, 47, 145-152
23. Mattevi, C.; Eda, G.; Agnoli, S.; Miller, S.; Mkhoyan, K. A.; Celik, O.; Mastrogiovanni, D.; Granozzi, G.; Garfunkel, E.; Chhowalla, M. Evolution of Electrical, Chemical, and Structural Properties of Transparent and Conducting Chemically Derived Graphene Thin Films Adv. Funct. Mater. 2009, 19, 2577-2583
24. Cote, L. J.; Cruz-Silva, R.; Huang, J. Flash Reduction and Patterning of Graphite Oxide and Its Polymer Composite J. Am. Chem. Soc. 2009, 131, 11027-11032
25. Marcano, D. C.; Kosynkin, D. V.; Berlin, J. M.; Sinitskii, A.; Sun, Z.; Slesarev, A.; Alemany, L. B.; Lu, W.; Tour, J. M. Improved Synthesis of Graphene Oxide ACS Nano 2010, 4, 4806-4814
26. Cerveny, S.; Barroso-Bujans, F.; Alegría, á.; Colmenero, J. Dynamics of Water Intercalated in Graphite Oxide J. Phys. Chem. C 2010, 114, 2604-2612
27. Matsumoto, Y.; Koinuma, M.; Kim, S. Y.; Watanabe, Y.; Taniguchi, T.; Hatakeyama, K.; Tateishi, H.; Ida, S. Simple Photoreduction of Graphene Oxide Nanosheet under Mild Conditions ACS Appl. Mater. Interfaces 2010, 2, 3461-3466
28. 13C Solid-State NMR and ab Initio Chemical Shift Calculations J. Am. Chem. Soc. 2010, 132, 5672-5676
29. Dreyer, D. R.; Park, S.; Bielawski, C. W.; Ruoff, R. S. The Chemistry of Graphene Oxide Chem. Soc. Rev. 2010, 39, 228-240
30. Acik, M.; Mattevi, C.; Gong, C.; Lee, G.; Cho, K.; Chhowalla, M.; Chabal, Y. J. The Role of Intercalated Water in Multilayered Graphene Oxide ACS Nano 2010, 4, 5861-5868
31. Bagri, A.; Mattevi, C.; Acik, M.; Chabal, Y. J.; Chhowalla, M.; Shenoy, V. B. Structural Evolution during the Reduction of Chemically Derived Graphene Oxide Nature Chem. 2010, 2, 581-587
32. Mattson, E. C.; Pu, H.; Cui, S.; Schofield, M. A.; Rhim, S.; Lu, G.; Nasse, M.; Ruoff, R.; Weinert, M.; Chen, M. G.-J. J. Evidence of Nanocrystalline Semiconducting Graphene Monoxide during Thermal Reduction of Graphene Oxide in Vacuum ACS Nano 2011, 5, 9710-9717
33. Saxena, S.; Tyson, T. A.; Shukla, S.; Negusse, E.; Chen, H.; Bai, J. Investigation of Structural and Electronic Properties of Graphene Oxide Appl. Phys. Lett. 2011, 99, 013104
34. Ganguly, A.; Sharma, S.; Papakonstantinou, P.; Hamilton, J. Probing the Thermal Deoxygenation of Graphene Oxide Using High-Resolution In Situ X-ray-Based Spectroscopies J. Phys. Chem. C. 2011, 115, 17009-17019
35. Baraket, M.; Walton, S.; Wei, Z.; Lock, E.; Robinson, J.; Sheehan, P. Reduction of Graphene Oxide by Electron Beam Generated Plasmas Produced in Methane/Argon Mixtures Carbon 2010, 48, 3382-3390
36. Rourke, J. P.; Pandey, P. A.; Moore, J. J.; Bates, M.; Kinloch, I. A.; Young, R. J.; Wilson, N. R. The Real Graphene Oxide Revealed: Stripping the Oxidative Debris from the Graphene-Like Sheets Angew. Chem., Int. Ed. 2011, 50, 3173-3177
37. Ekiz, O. Ö.; Urel, M.; Güner, H.; Mizrak, A. K.; Daîna, A. Reversible Electrical Reduction and Oxidation of Graphene Oxide ACS Nano 2011, 5, 2475-2482
38. Dimiev, A.; Kosynkin, D. V.; Alemany, L. B.; Chaguine, P.; Tour, J. M. Pristine Graphite Oxide J. Am. Chem. Soc. 2012, 134, 2815-2822
39. Kim, S.; Zhou, S.; Hu, Y.; Acik, M.; Chabal, Y.; Berger, C.; de Heer, W.; Bongiorno, A.; Riedo, E. Room Temperature Metastability of Multilayer Graphene Oxide Films Nature Mat. 2012, 11, 544-549
40. Compton, O. C.; Cranford, S. W.; Putz, K. W.; An, Z.; Brinson, L. C.; Buehler, M. J.; Nguyen, S. T. Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding ACS Nano 2012, 6, 2008-2019
41. Berger, C.; Song, Z.; Li, T.; Li, X.; Ogbazghi, A. Y.; Feng, R.; Dai, Z.; Marchenkov, A. N.; Conrad, E. H.; First, P. N. Ultrathin Expitaxial Graphite: 2D Electron Gas Properties and A Route toward Graphene-based Nanoelectronics J. Phys. Chem. B 2004, 108, 19912-19916
42. W., S. H., Jr.; Offeman, R. E. Preparation of Graphitic Oxide J. Am. Chem. Soc. 1958, 80, 1339-1339
43. Park, S.; Ruoff, R. S. Chemical Methods for the Production of Graphenes Nat. Nanotechnol. 2009, 4, 217-224
44. Acik, M.; Lee, G.; Mattevi, C.; Pirkle, A.; Wallace, R. M.; Chhowalla, M.; Cho, K.; Chabal, Y. The Role of Oxygen during Thermal Reduction of Graphene Oxide Studied by Infrared Absorption Spectroscopy J. Phys. Chem. C 2011, 115, 19761-19781
45. Dikin, D. A.; Stankovich, S.; Zimney, E. J.; Piner, R. D.; Dommett, G. H. B.; Evmenenko, G.; Nguyen, S. T.; Ruoff, R. S. Preparation and Characterization of Graphene Oxide Paper Nature (London) 2007, 448, 457-460
46. Lerf, A.; He, H.; Forster, M.; Klinowski, J. Structure of Graphite Oxide Revisited J. Phys. Chem. B 1998, 102, 4477-4482
47. Stoller, M. D.; Park, S. J.; Zhu, Y. W.; Ruoff, R. S. Graphene-Based Ultracapacitors Nano Lett. 2008, 8, 3498-3502
48. Mkhoyan, K. A.; Contryman, A. W.; Silcox, J.; Stewart, D. A.; Eda, G.; Mattevi, C.; Miller, S.; Chhowalla, M. Atomic and Electronic Structure of Graphene-oxide Nano Lett. 2009, 9, 1058-1063
49. Berger, C.; Song, Z.; Li, X. B.; Wu, X. S.; Brown, N.; Naud, C.; Mayou, D.; Li, T. B.; Hass, J.; Marchenkov, A. N. Electronic Confinement and Coherence in Patterned Epitaxial Graphene Science 2006, 312, 1191-1196
50. Boukhvalov, D.; Katsnelson, M. Modeling of Graphite Oxide J. Am. Chem. Soc. 2008, 130, 10697-10701
51. Lahaye, R.; Jeong, H.; Park, C.; Lee, Y. Density Functional Theory Study of Graphite Oxide for Different Oxidation Levels Phys. Rev. B 2009, 79, 125435
52. Yan, J.-A.; Xian, L.; Chou, M. Y. Structural and Electronic Properties of Oxidized Graphene Phys. Rev. Lett. 2009, 103, 086802
53. Yan, J.-A.; Chou, M. Y. Oxidation Functional Groups on Graphene: Structural and Electronic Properties Phys. Rev. B 2010, 82, 125403
54. Zhang, W.; Carravetta, V.; Li, Z.; Luo, Y.; Yang, J. Oxidation States of Graphene: Insights from Computational Spectroscopy J. Chem. Phys. 2009, 131, 244505
55. Xiang, H.; Wei, S.-H.; Gong, X. Structural Motifs in Oxidized Graphene: A Genetic Algorithm Study Based on Density Functional Theory Phys. Rev. B 2010, 82, 035416
56. Wang, L.; Sun, Y. Y.; Lee, K.; West, D.; Chen, Z. F.; Zhao, J. J.; Zhang, S. B. Stability of Graphene Oxide Phases from First-principles Calculations Phys. Rev. B 2010, 82, 161406
57. Johari, P.; Shenoy, V. Modulating Optical Properties of Graphene Oxide: Role of Prominent Functional Groups ACS Nano 2011, 5, 7640-7647
58. Sun, T.; Fabris, S.; Baroni, S. Surface Precursors and Reaction Mechanisms for the Thermal Reduction of Graphene Basal Surfaces Oxidized by Atomic Oxygen J. Phys. Chem. C 2011, 115, 4730-4737
59. Larciprete, R.; Fabris, S.; Tun, T.; P. Lacovig, A. B.; Lizzit, S. Dual Path Mechanism in the Thermal Reduction of Graphene Oxide J. Am. Chem. Soc. 2011, 133, 17315-17321
60. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. QUANTUM ESPRESSO: A Modular and Open-source Software Project for Quantum Simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502
61. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
62. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
63. Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 133, 9978-9985
64. Rydberg, H.; Dion, M.; Jacobson, N.; Schröder, E.; Hyldgaard, P.; Simak, S. I.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for Layered Structures Phys. Rev. Lett. 2003, 91, 126402
65. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
66. Langreth, D. C.; Dion, M.; Rydberg, H.; Schröder, E.; Hyldgaard, P.; Lundqvist, B. I. Van der Waals Density Functional Theory with Applications Int. J. Quantum Chem. 2005, 101, 599-610
67. Ortmann, F.; Bechstedt, F.; Schmidt, W. G. Semiempirical Van der Waals Correction to the Density Functional Description of Solids and Molecular Structures Phys. Rev. B 2006, 73, 205101
68. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
69. Barone, V.; Casarin, M.; Forrer, D.; Pavone, M.; Sambi, M.; Vittadini, A. Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases J. Comput. Chem. 2008, 30, 934-939
70. Pehlke, E.; Scheffler, M. Evidence for Site-Sensitive Screening of Core Holes at the Si and Ge(001) Surface Phys. Rev. Lett. 1993, 71, 2338-2341
71. 3 Hybridization Ratio in Amorphous Carbon from C 1s Core-Level Shifts: X-ray Photoelectron Spectroscopy and First-Principles Calculation Phys. Rev. B 2001, 65, 045101
72. Fuchs, M.; Scheffler, M. Ab initio Pseudopotentials for Electronic Structure Calculations of Poly-Atomic Systems Using Density-Functional Theory Comput. Phys. Commun. 1999, 119, 67-98
73. Gauster, W. B.; Fritz, I. J. Pressure and Temperture Dependences of the Elastic Constants of Compression-Annealed Pyrolytic Graphite J. Appl. Phys. 1974, 1974, 3309-3314
74. Jansen, H. J. F.; Fressman, A. J. Structural and Electronic Properties of Graphite via an All-Electron Total-Energy Local-Density Approach Phys. Rev. B 1987, 35, 8207-8214
75. Zacharia, R.; Ulbricht, H.; Hertel, T. Interlayer Cohesive Energy of Graphite from Thermal Desorption of Polyaromatic Hydrocarbons Phys. Rev. B 2004, 69, 155406
76. Odutola, J. A.; Dyke, T. R. Partially Deuterated Water Dimers: Microwave Spectra and Structure J. Chem. Phys. 1980, 72, 5062-5070
77. 2O Vapors by Measurement of Thermal Conductivity J. Chem. Phys. 1979, 71, 2703-2711
78. Bakke, A. A.; Chen, H.-W.; Jolly, W. L. A Table of Absolute Core-Electron Binding-Energies for Gaseous Atoms and Molecules J. Electron Spectrosc. Relat. Phenom. 1980, 20, 333-366