Quantum chemical prediction of reaction pathways and rate constants for reactions of NO and NO2 with monovacancy defects on graphite (0001) surfaces

Journal of Physical Chemistry C

Volumn 114, Issue 18, 2010, Pages 8375-8382

  Xu, S C ^a   Irle, S ^b   Lin, M C ^a,c  

^a EMORY UNIVERSITY   (United States)

^b NAGOYA UNIVERSITY   (Japan)

^c NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION REACTION; ASSOCIATION PROCESS; DENSITY-FUNCTIONAL TIGHT-BINDING; ENERGY SURFACE; GRAPHITE SURFACES; HIGH TEMPERATURE; MOLECULAR MODELS; ON-THE-FLY; PES STUDIES; QUANTUM CHEMICAL; QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS; REACTION PATHWAYS; RICE-RAMSPERGER-KASSEL-MARCUS; TEMPERATURE RANGE;

ADSORPTION; DEFECTS; GRAPHITE; MOLECULAR DYNAMICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS;

REACTION KINETICS;

EID: 77952024063     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp911991k     Document Type: Article

References (24)

1. Keswani, S. T.; Andiroglu, E.; Campbell, J. D.; Kuo, K. K. J. Spacecr. Rockets 1985, 22, 396
2. Federici, G.; Skinner, C. H.; Brooks, J. N.; Coad, J. P.; Grisolia, C.; Haasz, A. A.; Hassanein, A.; Philipps, V.; Pitcher, C. S.; Roth, J.; Wampler, W. R.; Whyte, D. G. Nucl. Fusion 2001, 41, 1967
3. Hawkes, E. R.; Sankaran, R.; Sutherland, J. C.; Chen, J. H. J. Phys. Conf. Ser. 2006, 16, 65
4. Darmstadt, H.; Roy, C. Carbon 2001, 39, 841
5. OuYang, F.; Huang, B.; Li, Z.; Xu, H. Los Alamos National Laboratory, Preprint Archive, Condensed Matter, 2007, 1.
6. Xu, S.; Irle, S.; Musaev, D. G.; Lin, M. C. J. Phys. Chem. A 2005, 109, 9563
7. Porezag, D.; Frauenheim, T.; Koehler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B 1995, 51, 12947
8. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260
9. Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. J. Chem. Phys. 2001, 114, 5149
10. Kumar, A.; Elstner, M.; Suhai, S. Int. J. Quantum Chem. 2003, 95, 44
11. Kassel, L. S. J. Phys. Chem. 1928, 32, 225
12. Marcus, R. A. J. Chem. Phys. 1952, 20, 359
13. Xu, S.; Irle, S.; Musaev, D. G.; Lin, M. C. The JANNAF 15th Nondestructive Evaluation/24th Rocket Nozzle Technology/37th Structures and Mechanical Behavior Joint Subcommittee Meeting, Oct. 31-Nov. 4, 2005.
14. Xu, S. C.; Irle, S.; Musaev, D. G.; Lin, M. C. J. Phys. Chem. B 2006, 110, 21135
15. Xu, S. C.; Irle, S.; Musaev, D. G.; Lin, M. C. J. Phys. Chem. C 2007, 111, 1355
16. Xu, S. C.; Irle, S.; Musaev, D. G.; Lin, M. C. J. Phys. Chem. C 2009, 113, 18772
17. Frauenheim, T.; Seifert, G.; Elstner, M.; Hajnal, Z.; Jungnickel, G.; Porezag, D.; Suhai, S.; Scholz, R. Phys. Status Solidi B 2000, 217, 41
18. Feller, D.; Jordan, K. D. J. Phys. Chem. A 2000, 104, 9971
19. Bauschlicher, C. W., Jr.; Ricca, A. Phys. Rev. B 2004, 70, 115409/1
20. Schwen, D.; Bringa, E. M. Nucl. Instrum. Methods Phys. Res., Sect. B: Beam Interact. Mater. Atoms 2007, 256, 187
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Iyengar, S. S.; Millam, J. M.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Ehara, M.; Toyota, K.; Hada, M.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Kitao, O.; Nakai, H.; Honda, Y.; Nakatsuji, H.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J. J.; Cammi, R.; Pomelli, C.; Gomperts, R.; Stratmann, R. E.; Ochterski, J.; Ayala, P. Y.; Morokuma, K.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.1; Gaussian, Inc.: Pittsburgh, PA, 2004.
22. Mokrushin, W.; Bedanov, V.; Tsang, W.; Zachariah, M.; Knyazev, V. ChemRate, version 1.20; National Institute of Standards and Technology: Gaithersburg, MD, 2003.
23. Rettner, C. T.; Ashfold, M. N. R. Kinetics of Surface Reactions. Dynamics of Gas-Surface Interactions; The Royal Society of Chemistry, 1991; Chapter 5.
24. Butland, A. T. D.; Maddison, R. J. J. Nucl. Mater. 1974, 49, 45