Adsorption of aromatic heterocyclic compounds on pristine and defect graphene: A first-principles study

Journal of Computational and Theoretical Nanoscience

Volumn 8, Issue 12, 2011, Pages 2492-2497

  Yu, Limei ^a   Gao, Haili ^a   Zhao, Jijun ^a   Qiu, Jieshan ^a   Yu, Chang ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

stacking; Adsorption; Graphene; Noncovalent Interaction

Indexed keywords

ADSORPTION ENERGIES; AROMATIC MOLECULES; ATTRACTION ENERGIES; BENZOTHIOPHENE; CHARGE ACCEPTORS; DIBENZOTHIOPHENES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HETEROCYCLIC COMPOUND; HETEROCYCLIC MOLECULES; NON-COVALENT INTERACTION; RELATIVE CONTRIBUTION; STABLE ADSORPTION;

ADSORPTION; AROMATIZATION; BENZENE; CALCULATIONS; MOLECULES; ORGANIC COMPOUNDS; THIOPHENE;

GRAPHENE;

EID: 84863080192     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2011.1985     Document Type: Article

References (63)

1. C. Song, Catal. Today 86, 211 (2003);
2. M. Breysse, G. Djega-Mariadassou, S. Pessayre, C. Geantet, M. Vrinat, G. Perot, and M. Lemaire, Catal. Today 84, 129 (2003);
3. C. Song and X. Ma, Appl. Catal. B. Environ. 41, 207 (2003);
4. P. T. Vasudevan and J. L. G. Fierro, Catal. Rev. Sci. Eng. 38, 161 (1996).
5. H. Topsoe, B. S. Clausen, and F. E. Massoth, Hydrotreating Catalysis, Science and Technology, Springer-Verlag, Berlin (1996), p. 310.
6. B. C. Gates and H. Topsoe, Polyhedron 16, 3213 (1997);
7. H. Topsoe, J. Catal. 216, 155 (2003);
8. R. Prins, Adv. Catal. 46, 399 (2002);
9. J. A. Babich and J. A. Moulijn, Fuel 82, 607 (2003);
10. D. D. Whitehurst, T. Isoda, and I. Mochida, Adv. Catal. 42, 345 (1998);
11. S. T. Oyama, J. Catal. 216, 343 (2003);
12. J. H. Kim, X. Ma, A. Zhou, and C. S. Song, Catal. Today 111, 74 (2006).
13. R. R. Lesieur, C. Teeling, J. J. Sangiovanni, L. R. Boedeker, Z. A. Dardas, H. Huang, J. Sun, X. Tang, and L. J. Spadaccini, US Patent 6,454,935 (2002).
14. X. Ma, M. Sprague, L. Sun, and C. Song, Prep. Am. Chem. Soc. Div. Fuel. Chem. 47, 452 (2002);
15. T. Fukunaga, H. Katsuno, H. Matsumoto, O. Takahashi, and Y. Akai, Catal. Today 84, 197 (2003);
16. X. Ma, S. Velu, J. H. Kim, and C. Song, Appl. Catal. B: Environ. 56, 137 (2005);
17. X. Ma, M. Sprague, and C. Song, Ind. Eng. Chem. Res. 44, 5768 (2005).
18. B. S. Turk and R. P. Gupta, Prepr. Pap.-Am. Chem. Soc., Div. Pet. Chem. 46, 392 (2001);
19. S. Watanabe, X. Ma, and C. Song, Prepr. Pap.-Am. Chem. Soc., Div. Pet. Chem. 49, 511 (2004).
20. X. Ma, V. Velu, L. Sun, and C. Song, Prepr. Pap.-Am. Chem. Soc., Div. Pet. Chem. 48, 522 (2003).
21. R. T. Yang, A. J. Hernandez-Maldonado, and F. H. Yang, Science 301, 79 (2003);
22. A. J. Hernandez-Maldonado and R. T. Yang, Ind. Eng. Chem. Res. 42, 3103 (2003);
23. A. J. Hernandez-Maldonado and R. T. Yang, AIChE J. 50, 791 (2004);
24. S. Velu, X. Ma, and C. Song, Ind. Eng. Chem. Res. 42, 5293 (2003);
25. A. J. Hernandez-Maldonado, S. D. Stamatis, R. T. Yang, A. Z. He, and W. Cannella, Ind. Eng. Chem. Res. 43, 769 (2004).
26. S. Haji and C. Erkey, Ind. Eng. Chem. Res. 42, 6933 (2003);
27. Y. Sano, K. Choi, Y. Korai, and I. Mochida, Energy Fuels 18, 644 (2004);
28. Y. Sano, K. Choi, Y. Korai, and I. Mochida, Appl. Catal. B Environ. 49, 219 (2004);
29. A. Zhou, X. Ma, and C. Song, Prep. Pap. Am. Chem. Soc. Div. Pet. Chem. 49, 329 (2004).
30. C. Yu, J. S. Qiu, Y. F. Sun, X. H. Li, G. Chen, and Z. B. Zhao, J. Porous Mater. 15, 151 (2008).
31. J. M. Lehn, Supramolecular Chemistry. Concepts and Perspectives, VCH, Weinheim (1995);
32. E. A. Meyer, R. K. Castellano, and F. Diederich, Angew. Chem. 115, 1244 (2003);
33. E. A. Meyer, R. K. Castellano, and F. Diederich, Angew. Chem. Int. Ed. 42 1210 (2003)
34. N. Kannan and S. Vishveshwara, Protein Eng. 13, 753 (2000);
35. P. Hobza and J. Sponer, Chem. Rev. 99, 3247 (1999);
36. K. MPller-Dethlefs and P. Hobza, Chem. Rev. 100, 143 (2000);
37. K. S. Kim, P. Tarakeshwar, and J. Y. Lee, Chem. Rev. 100, 4145 (2000);
38. J. Cerny and P. Hobza, Phys. Chem. Chem. Phys. 9, 5291 (2007).
39. M. L. Waters, Curr. Opin. Chem. Biol. 6, 736 (2002);
40. S. Sarkhel, A. Rich, and M. Egli, J. Am. Chem. Soc. 125, 8998 (2003).
41. M. O. Sinnokrot and C. D. J. Sherrill, Am. Chem. Soc. 126, 7690 (2004);
42. S. Tsuzuki, T. Uchimaru, and M. Mikami, J. Phys. Chem. A 110, 2027 (2006);
43. B. W. Gung, M. Patel, and X. W. Xue, J. Org. Chem. 70, 10532 (2005);
44. B. W. Gung, X. W. Xue, and H. J. Reich, J. Org. Chem. 70, 3641 (2005).
45. C. A. Hunter, K. R. Lawson, J. Perkins, and C. J. Urch, J. Chem. Soc., Perkin Trans. 2, 651 (2001).
46. A. Rochefort and J. D. Wuest, Langmuir 25, 210 (2009).
47. B. Delley, J. Chem. Phys. 92, 508 (1990);
48. B. Delley, J. Chem. Phys. 113, 7756 (2000);
49. B. Akdim, X. Duan, W. W. Adams, and R. Pachter, Phys. ReV. B 67, 245404 (2003).
50. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Reviews of Modern Physics 64, 1045 (1992).
51. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992);
52. J. P. Perdew and Y. Wang, Phys. Rev. B. 33, 8800 (1986).
53. P. Hobza; Phys. Chem. Chem. Phys. 10, 2581 (2008).
54. L. A. Girifalco and M. Hodak, Phys. Rev. B 65, 125404 (2002);
55. F. Tournus and J.-C. Charlier, Phys. Rev. B 71, 165421 (2005);
56. F. Tournus, S. Latil, M. I. Heggie, and J.-C. Charlier, Phys. Rev. B 72, 075431 (2005);
57. L. M. Woods, S. C. Badescu, and T. L. Reinecke, Phys. Rev. B 75, 155415 (2007).
58. C. A. Hunter, and J. K. M. Sanders, J. Am. Chem. Soc. 112, 5525 (1990).
59. Chinagandham Rajesh, Chiranjib Majumder, H. Mizuseki, Y. Kawazoe, J. Chem. Phys. 130, 124911 (2009).
60. A. Walter Harrison, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond, Freeman, San Francisco (1980), p. 90.
61. R. Zacharia, H. Ulbricht, and T. Hertel, Phys. Rev. B 69, 155406 (2004).
62. C. A. Hunter, Angew. Chem., Int. Ed. 32, 1584 (1993).
63. S. Grimme, Angew. Chem., Int. Ed. 47, 3430 (2008).