Feasibility of single-walled carbon nanotubes as materials for CO 2 adsorption: A DFT study

Journal of Physical Chemistry C

Volumn 116, Issue 39, 2012, Pages 21083-21092

  Quiñonero, David ^a   Frontera, Antonio ^a   Deyà, Pere M ^a  

^a UNIVERSITAT DE LES ILLES BALEARS   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BINDING MODES; CARBON CAPTURE AND STORAGE; COOPERATIVITY EFFECTS; DFT STUDY; DISPERSION CORRECTION; ENERGY CONTRIBUTION; INTERACTION ENERGIES; LARGE DIAMETER; PARTITION SCHEMES; PHYSICAL NATURE; SYMMETRY ADAPTED PERTURBATION THEORY;

ADSORPTION; BINDING ENERGY; CARBON CAPTURE; NANOTUBES; SINGLE-WALLED CARBON NANOTUBES (SWCN);

CARBON DIOXIDE;

EID: 84867150190     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306586f     Document Type: Article

References (43)

1. Lee, J.; Han, S.; Hyeon, T. J. Mater. Chem. 2004, 14, 478
2. Haszeldine, R. S. Science 2009, 325, 1647
3. Britz, D. A.; Khlobystov, A. N. Chem. Soc. Rev. 2006, 35, 637
4. Goldoni, A.; Petaccia, L.; Lizzit, S.; Larciprete, R. J. Phys.: Condens. Matter 2010, 22, 013001
5. Ma, Y.; Xia, Y.; Zhao, M.; Wang, R.; Mei, L. Phys. Rev. B 2001, 63, 115422
6. Zhao, J.; Buldum, A.; Han, J.; Lu, J. P. Nanotechnology 2002, 13, 195
7. Cinke, M.; Li, J.; Bauschlicher, C. W., Jr.; Ricca, A.; Meyyappan, M. Chem. Phys. Lett. 2003, 376, 761
8. Yim, W.-Y.; Byl, O.; Yates, T., Jr.; Johnson, J. K. J. Chem. Phys. 2004, 120, 5377
9. Tabtimsai, C.; Keawwangchai, S.; Wanno, B.; Ruangpornvisuti, V. J. Mol. Model. 2012, 18, 351
10. Du, A. J.; Sun, C. H.; Zhu, Z. H.; Lu, G. Q.; Rudolph, V.; Smith, C. S. Nanotechnology 2009, 20, 375701
11. Hobza, P.; Selzle, H. L.; Schlag, E. W. J. Phys. Chem. 1996, 100, 18790
12. Tsuzuki, S.; Uchimaru, T.; Matsumura, K.; Mikami, M.; Tanabe, K. Chem. Phys. Lett. 2000, 319, 547
13. Sinnokrot, M. O.; Valeev, E. F.; Sherrill, C. D. J. Am. Chem. Soc. 2002, 124, 10887
14. Gerenkamp, M.; Grimme, S. Chem. Phys. Lett. 2004, 392, 229
15. Quiñonero, D.; Estarellas, C.; Frontera, A.; Deyà, P. M. Chem. Phys. Lett. 2011, 508, 144
16. Grimme, S. J. Comput. Chem. 2004, 12, 1463
17. Hesselmann, A.; Jansen, G. Chem. Phys. Lett. 2002, 362, 319
18. Hesselmann, A.; Jansen, G. Chem. Phys. Lett. 2002, 357, 464
19. Hesselmann, A.; Jansen, G. Chem. Phys. Lett. 2003, 367, 778
20. Hesselmann, A.; Jansen, G. Phys. Chem. Chem. Phys. 2003, 5, 5010
21. Jansen, G.; Hesselmann, A. J. Phys. Chem. A 2001, 105, 11156
22. Grimme, S. J. Comput. Chem. 2006, 27, 1787
23. Becke, A. D. J. Chem. Phys. 1997, 107, 8554
24. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133
25. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1991, 97, 2571
26. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652
27. Arnim, M. v.; Ahlrichs, R. J. Comput. Chem. 1998, 19, 1746
28. Sierka, M.; Hogekamp, A.; Ahlrichs, R. J. Chem. Phys. 2003, 118, 9136
29. Grimme, S. J. Chem. Phys. 2003, 118, 9095
30. Ahlrichs, R.; Bär, R. M.; Hacer, M.; Horn, H.; Kömel, C. Chem. Phys. Lett. 1989, 162, 165
31. TURBOMOLE, V6.1 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007. http://www.turbomole.com (accessed 1 July 2012).
32. Werner, H. J.; Knowles, P. J.; Manby, F. R.; Schütz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; Köppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pflüger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A. MOLPRO, version 2010.1, a package of ab initio programs. http://www.molpro.net (accessed 1 July 2012).
33. Sinnokrot, M. O.; Sherrill, C. D. J. Am. Chem. Soc. 2004, 126, 7690
34. Arnstein, S. A.; Sherrill, C. D. Phys. Chem. Chem. Phys. 2008, 10, 2646
35. Weigend, F. Phys. Chem. Chem. Phys. 2002, 4, 4285
36. Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175
37. Becke, A. D. Phys. Rev. A 1988, 38, 3098
38. Perdew, J. P. Phys. Rev. B 1986, 33, 8822
39. Matranga, C.; Chen, L.; Bockrath, B.; Johnson, J. K. Phys. Rev. B 2004, 70, 165416
40. Koga, K.; Gao, G. T.; Tanaka, H.; Zeng, X. C. Nature 2001, 412, 802
41. Maniwa, Y.; Kataura, H.; Abe, M.; Suzuki, S.; Achiba, Y.; Kira, H.; Matsuda, K. J. Phys. Soc. Jpn. 2002, 71, 2863
42. Weida, M. J.; Sperhac, J. M.; Nesbitt, D. J. J. Chem. Phys. 1995, 103, 7685
43. Welker, M.; Steinebrunner, G.; Solca, J.; Huber, H. Chem. Phys. 1996, 213, 253