Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite

Journal of Physical Chemistry A

Volumn 117, Issue 13, 2013, Pages 2692-2703

  Poovathingal, Savio ^a   Schwartzentruber, Thomas E ^a   Srinivasan, Sriram Goverapet ^b   Van Duin, Adri C T ^b  

^a University of Minnesota   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FORMATION AND EVOLUTIONS; HIGHLY ORIENTED PYROLYTIC GRAPHITE; HYPERTHERMAL ATOMIC OXYGEN; LARGE-SCALE MOLECULAR DYNAMICS; MULTILAYER GRAPHENE; QUANTITATIVE AGREEMENT; REACTIVE FORCE FIELD; RECOMBINATION REACTIONS;

ACTIVATION ENERGY; CARBON DIOXIDE; EXPERIMENTS; GRAPHITE; MOLECULAR DYNAMICS; OXIDATION; OXYGEN; REACTION KINETICS;

GRAPHENE;

EID: 84875864862     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3125999     Document Type: Article

References (46)

1. Berger, C.; Song, Z.; Li, X.; Wu, X.; Brown, N.; Naud, C.; Mayou, D.; Li, T.; Hass, J.; Marchenkov, A. N.; Conrad, E. H.; First, P. N.; de Heer, W. A. Electronic Confinement and Coherence in Patterned Epitaxial Graphene Science 2006, 312, 1191-1196
2. Kim, K. S.; Zhao, Y.; Jang, H.; Lee, S. Y.; Kim, J. M.; Kim, K. S.; Ahn, J. H.; Kim, P.; Choi, J. Y.; Hong, B. H. Large-Scale Pattern Growth of Graphene Films for Stretchable Transparent Electrodes Nature (London, U.K.) 2009, 457, 706-710
3. Son, Y. M.; Cohen, M. L.; Louie, S. G. Energy Gaps in Graphene Nanoribbons Phys. Rev. Lett. 2006, 97, 216803
4. Wang, X.; Ouyang, Y.; Li, X.; Wang, H.; Guo, J.; Dai, H. Room-Temperature All-Semiconducting Sub-10-nm Graphene Nanoribbon Field-Effect Transistors Phys. Rev. Lett. 2008, 100, 206803
5. Radovic, L. R.; Bockrath, B. On the Chemical Nature of Graphene Edges: Origin of Stability and Potential for Magnetism in Carbon Materials J. Am. Chem. Soc. 2005, 127, 5917-5927
6. Jiang, D. E.; Sumpter, B. G.; Dai, S. First Principles Study of Magnetism in Nanographenes J. Chem. Phys. 2007, 127, 124703
7. Jiang, D. E.; Sumpter, B. G.; Dai, S. J. Unique Chemical Reactivity of a Graphene Nanoribbon's Zigzag Edge J. Chem. Phys. 2007, 126, 134701
8. Sharma, R.; Nair, N.; Strano, M. S. Structure-Reactivity Relationships for Graphene Nanoribbons J. Phys. Chem. C 2009, 113, 14771-14777
9. Han, M. Y.; Özyilmaz, B.; Zhang, Y.; Kim, P. Energy Band-Gap Engineering of Graphene Nanoribbons Phys. Rev. Lett. 2007, 98, 206805
10. Rodriguez-Reinoso, F.; Thrower, P. A. Microscopic Studies of Oxidized Highly Oriented Pyrolytic Graphites Carbon 1974, 12, 269-279
11. Wong, C.; Yang, R. T.; Halpern, B. L. The Mode of Attack of Oxygen Atoms on the Basal Plane of Graphite J. Chem. Phys. 1983, 78, 3325
12. Chu, X.; Schmidt, L. D. Gasification of Graphite Studied by Scanning Tunneling Microscopy Carbon 1991, 29, 1251-1255
13. Zhang, L.; Pejaković, D. A.; Geng, B.; Marschall, J. Surface Modification of Highly Oriented Pyrolytic Graphite by Reaction with Atomic Nitrogen at High Temperatures Appl. Surf. Sci. 2011, 257, 5647-5656
14. Stevens, F.; Kolodny, L. A.; Beebe, T. P., Jr. Kinetics of Graphite Oxidation: Monolayer and Multilayer Etch Pits in HOPG Studied by STM J. Phys. Chem. B 1998, 102, 10799-10804
15. Gosse, R.; Candler, G. V. Evaluation of Carbon-Carbon Ablation Models Using a Fully Coupled CFD Solver. Proceedings of the 40th Thermophysics Conference, Seattle, WA, June 23-26, 2008; AIAA: Reston, VA, USA, 2008; p 3908.
16. Park, C. Nonequilibrium Hypersonic Aerothermodynamics; Wiley: Hoboken, NJ, USA, 1990.
17. 3P) Atoms Prog. Org. Coat. 2003, 47, 443-447
18. Nicholson, K. T.; Minton, T. K.; Sibener, S. J. Nucleation and Growth of Nanoscale to Microscale Cylindrical Pits in Highly-Ordered Pyrolytic Graphite upon Hyperthermal Atomic Oxygen Exposure. Proceedings of the 9th International Symposium on Materials in a Space Environment, Noordwijk, The Netherlands, June 16-20, 2003; ESA Publications: Auckland, NZ, 2003.
19. Kinoshita, H.; Umeno, M.; Tagawa, O.; Ohmae, N. Hyperthermal Atomic Oxygen Beam-Induced Etching of HOPG (0001) Studied by X-Ray Photoelectron Spectroscopy and Scanning Tunneling Microscopy Surf. Sci. 1999, 440, 49-59
20. Nicholson, K. T.; Minton, T. K.; Seibner, S. J. Spatially Anisotropic Etching of Graphite by Hyperthermal Atomic Oxygen J. Phys. Chem. B 2005, 109, 8476-8480
21. Pierson, H. O. Handbook of Carbon, Graphite, Diamond and Fullerenes; Noyes: Park Ridge, NJ, USA, 1993.
22. Bottani, E. J.; Tascón, J. M. D. Adsorption by Carbons; Elsevier: Amsterdam, Netherlands, 2008; Chapter 20.
23. 2/Acoustic Instability Interactions. Proceedings of 47th AIAA Aerospace Sciences Meeting Including The New Horizons Forum and Aerospace Exposition, Orlando, FL, January 5-8, 2009; Curran Associations, Inc.: Red Hook, NY, USA, 2009; p 1287.
24. 3P) and Graphite: Graphene-Based Direct Dynamics and Beam-Surface Scattering Approaches J. Phys. Chem. A 2009, 113, 4677-4685
25. Srinivasan, G. S.; van Duin, A. C. T. Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field J. Phys. Chem. A 2011, 115, 13269-13280
26. Morón, V.; Martin-Gondre, L.; Crespos, C.; Larregaray, P.; Gamallo, P.; Sayós, R. Classical Dynamics Study of Atomic Oxygen over Graphite (0 0 0 1) with New Interpolated and Analytical Potential Energy Surfaces Computational and Theoretical Chemistry 2012, 990, 132-143
27. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A., III. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
28. Mortier, W. J.; Ghosh, S. K.; Shankar, S. Electronegativity-Equalization Method for the Calculation of Atomic Charges in Molecules J. Am. Chem. Soc. 1986, 108, 4315-4320
29. Chenoweth, K.; van Duin, A. C. T.; Goddard, W. A., III. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation J. Phys. Chem. A 2008, 112, 1040-1053
30. Nomura, K.; Kalia, R. K.; Nakano, A.; Vashishta, P.; van Duin, A. C. T.; Goddard, W. A., III. Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation Phys. Rev. Lett. 2007, 99, 148303
31. Chenoweth, K.; van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A., III. Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel J. Phys. Chem. A 2009, 113, 1740-1746
32. Castro-Marcano, F.; Kamat, A. M.; Russo, M. F., Jr.; van Duin, A. C. T.; Mathews, J. P. Combustion of an Illinois No. 6 Coal Char Simulated Using an Atomistic Char Representation and the ReaxFF Reactive Force Field Combust. Flame 2011, 159, 1272-1285
33. Qian, H. J.; van Duin, A. C. T.; Morokuma, K.; Irle, S. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials J. Chem. Theory Comput. 2011, 7, 2040-2048
34. Bagri, A.; Mattevi, C.; Acik, M.; Chbal, Y. J.; Chhowalla, M.; Shenoy, V. B. Structural Evolution during the Reduction of Chemically Derived Graphene Oxide Nat. Chem. 2010, 2, 581-587
35. 2 Evolution from Oxidation of Aromatic Carbon-Based Materials J. Phys. Chem. A 2009, 113, 8415-8420
36. Gao, X.; Wang, L.; Ohtsuka, Y.; Jiang, D.; Zhao, Y.; Nagase, S.; Chen, Z. Oxidation Unzipping of Stable Nanographenes into Joint Spin-Rich Fragments J. Am. Chem. Soc. 2009, 131, 9663-9669
37. Kulkarni, A. D.; Truhlar, D. G.; Srinivasan, S. G.; van Duin, A. C. T.; Norman, P.; Schwartzentruber, T. E. Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential J. Phys. Chem. C 2013, 117, 258-269
38. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19
39. Valentini, P.; Schwartzentruber, T. E.; Cozmuta, I. Molecular Dynamics Simulation of O2 Sticking on Pt(111) Using the ab-initio Based ReaxFF Reactive Force Field J. Chem. Phys. 2010, 133, 84703
40. 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
41. Bainov, A.; Malcioğlu, B. O.; Fabris, S.; Sun, T.; Gregoratti, L.; Dalmiglio, M.; Kiskinova, M. Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations J. Phys. Chem. C 2009, 113, 9009-9013
42. Vinceti, W. G.; Kruger, G. H. Introduction to Physical Gas Dynamics; Krieger: Malabar, FL, 2002.
43. Zhang, J.; Garton, D. J.; Minton, T. K. Reactive and Inelastic Scattering Dynamics of Hyperthermal Oxygen Atoms on a Saturated Hydrocarbon Surface J. Chem. Phys. 2002, 117, 6239
44. Bird, G. A. Molecular Gas Dynamics and the Direct Simulation of Gas Flows; Oxford Science Publications: New York, NY, USA, 1994.
45. Tsang, W.; Hampson, R. F. Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds J. Phys. Chem. Ref. Data 1986, 15, 1087-1279
46. Fowler, R. H.; Guggenheim, E. A. Statistical Thermodynamics; Cambridge University Press: London U.K., 1939.