DFT study of polyaniline NH3, CO2, and CO gas sensors: Comparison with recent experimental data

Journal of Physical Chemistry C

Volumn 117, Issue 45, 2013, Pages 23701-23711

  Ullah, Habib ^a   Shah, Anwar Ul Haq Ali ^a   Bilal, Salma ^a   Ayub, Khurshid ^b  

^a UNIVERSITY OF PESHAWAR   (Pakistan)

^b Tobe Camp University Road Abbottabad   (Pakistan)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY STUDIES; FORCES OF ATTRACTIONS; FRONTIER MOLECULAR ORBITALS; INTERACTION ENERGIES; MULLIKEN CHARGES; POLYANILINE EMERALDINE SALTS; RESPONSE SELECTIVITY; SENSING ABILITIES;

MOLECULAR ORBITALS; POLYANILINE;

CARBON DIOXIDE;

EID: 84887856134     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp407132c     Document Type: Article

References (60)

1. MacDiarmid, A. G. Electroactive Polymers for Corrosion Control; American Chemical Society: Washington, DC, 2003; Vol. 843.
2. Huang, J.; Virji, S.; Weiller, B. H.; Kaner, R. B. J. Am. Chem. Soc. 2003, 125, 314
3. Kulkarni, V. G.; Campbell, L. D.; Mathew, W. R. Synth. Met. 1989, 30, 321
4. Li, D.; Huang, J.; Kaner, R. B. Acc. Chem. Res. 2008, 42, 135
5. Stockton, W.; Rubner, M. Macromolecules 1997, 30, 2717
6. Quillard, S.; Louarn, G.; Lefrant, S.; MacDiarmid, A. Phys. Rev. B 1994, 50, 12496
7. Li, H.; Wang, J.; Chu, Q.; Wang, Z.; Zhang, F.; Wang, S. J. Power Sources 2009, 190, 578
8. Jiménez, P.; Maser, W. K.; Castell, P.; Martínez, M. T.; Benito, A. M. Macromol. Rapid Commun. 2009, 30, 418
9. Nakajima, T.; Kawagoe, T. Synth. Met. 1989, 28, 629
10. Roemer, M.; Kurzenknabe, T.; Oesterschulze, E.; Nicoloso, N. Anal. Bioanal. Chem. 2002, 373, 754
11. Wang, Y.; Jing, X. Polym. Adv. Technol. 2005, 16, 344
12. Xia, Y.; MacDiarmid, A. G.; Epstein, A. J. Macromolecules 1994, 27, 7212
13. Thanpitcha, T.; Sirivat, A.; Jamieson, A. M.; Rujiravanit, R. Carbohydr. Polym. 2006, 64, 560
14. Soto-Oviedo, M. A.; Araújo, O. A.; Faez, R.; Rezende, M. C.; De Paoli, M. A. Synth. Met. 2006, 156, 1249
15. Jasty, S.; Epstein, A. In Polymeric Materials Science and Engineering, Spring Meeting, 1995. Proceedings of the American Chemical Society, Division of Polymeric Materials: Science and Engineering; American Chemical Society: Washington, DC, 1995; Vol. 72, p 565.
16. Agrawal, A.; Rilum, J. H.; Cronin, J. P.; Lopez, J. C. T.; Atkinson, P.; Marquardt, R.; Parsons, S. US 2007/0140072 A1, United States Google Patents: 2006.
17. Agrawal, A.; Cronin, J. P.; Lopez, J. C. T.; Adams, L. L. US 2007/0139756 A1, United States Google Patents: 2006.
18. Ameen, S.; Akhtar, M. S.; Kim, Y. S.; Yang, O. B.; Shin, H. S. J. Phys. Chem. C 2010, 114, 4760
19. Zou, Y.; Pisciotta, J.; Billmyre, R. B.; Baskakov, I. V. Biotechnol. Bioeng. 2009, 104, 939
20. Mahajan, S. Pollution control in process industries; Tata McGraw-Hill Education: Noida, India, 1985.
21. Timmer, B.; Olthuis, W.; Berg, A. Sens. Actuators, B 2005, 107, 666
22. Kruse, H.; Tekiela, M. Energy Convers. Manage. 1996, 37, 1013
23. Paul, S.; Amalraj, F.; Radhakrishnan, S. Synth. Met. 2009, 159, 1019
24. Sepaniak, S.; Forges, T.; Gerard, H.; Foliguet, B.; Bene, M. C.; Monnier-Barbarino, P. Toxicology 2006, 223, 54
25. Bai, H.; Shi, G. Sensors 2007, 7, 267
26. Selampinar, F.; Toppare, L.; Akbulut, U.; Yalçin, T.; Süzer, Ş. Synth. Met. 1995, 68, 109
27. Zhang, T.; Nix, M. B.; Yoo, B. Y.; Deshusses, M. A.; Myung, N. V. Electroanalysis 2006, 18, 1153
28. Yagüe, J. L.; Borrós, S. Plasma Process. Polym. 2012, 9, n/a
29. Albert, K. J.; Lewis, N. S.; Schauer, C. L.; Sotzing, G. A.; Stitzel, S. E.; Vaid, T. P.; Walt, D. R. Chem. Rev. 2000, 100, 2595
30. Penza, M.; Cassano, G.; Aversa, P.; Antolini, F.; Cusano, A.; Cutolo, A.; Giordano, M.; Nicolais, L. Appl. Phys. Lett. 2004, 85, 2379
31. Bao, L.; Deng, L.; Nie, L.; Yao, S.; Wei, W. Anal. Chim. Acta 1996, 319, 97
32. Grate, J. W. Chem. Rev. 2000, 100, 2627
33. Natori, K. J. Appl. Phys. 1994, 76, 4879
34. Dubbe, A. Sens. Actuators, B 2003, 88, 138
35. Timmer, B.; Olthuis, W.; Berg, A. Sens. Actuators, B 2005, 107, 666
36. Virji, S.; Huang, J.; Kaner, R. B.; Weiller, B. H. Nano Lett. 2004, 4, 491
37. Tseng, R. J.; Huang, J.; Ouyang, J.; Kaner, R. B.; Yang, Y. Nano Lett. 2005, 5, 1077
38. Ma, Y.; Zhang, J.; Zhang, G.; He, H. J. Am. Chem. Soc. 2004, 126, 7097
39. Jin, Z.; Su, Y.; Duan, Y. Sens. Actuators, B 2001, 72, 75
40. Chowdhury, D. J. Phys. Chem. C 2011, 115, 13554
41. Wanna, Y.; Srisukhumbowornchai, N.; Tuantranont, A.; Wisitsoraat, A.; Thavarungkul, N.; Singjai, P. J. Nanosci. Nanotechnol. 2006, 6, 3893
42. Becke, A. D. Phys. Rev. A 1988, 38, 3098
43. Smith, T.; Rana, R. S.; Missiaen, P.; Rose, K. D.; Sahni, A.; Singh, H.; Singh, L. Naturwissenschaften 2007, 94, 1003
44. Teeling, E. C.; Springer, M. S.; Madsen, O.; Bates, P.; O'Brien, S. J.; Murphy, W. J. Science 2005, 307, 580
45. Alemán, C.; Ferreira, C. A.; Torras, J.; Meneguzzi, A.; Canales, M.; Rodrigues, M. A. S.; Casanovas, J. Polymer 2008, 49, 5169
46. Casanovas, J.; Alemán, C. J. Phys. Chem. C 2007, 111, 4823
47. Colle, R.; Curioni, A. J. Am. Chem. Soc. 1998, 120, 4832
48. Förner, W. J. Mol. Struct. (THEOCHEM) 2004, 682, 115
49. Lim, S.; Tan, K.; Kang, E.; Chin, W. J. Chem. Phys. 2000, 112, 10648
50. Mishra, A. K.; Tandon, P. J. Phys. Chem. B 2009, 113, 14629
51. Mishra, A. K.; Tandon, P. J. Phys. Chem. B 2009, 113, 9702
52. Frisch, M.; Trucks, G.; Schlegel, H.; Scuseria, G.; Robb, M.; Cheeseman, J.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision C. 01; Gaussian, Inc.: Wallingford, CT, 2009.
53. Allouche, A.-R. Gabedit, 2007; http://gabedit.sourceforge.net; accessed April 1, 2012.
54. Hanwell, M. D.; Curtis, D. E.; Lonie, D. C.; Vandermeersch, T.; Zurek, E.; Hutchison, G. R. J. Cheminformatics 2012, 4, 17
55. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51
56. Andersson, M.; Uvdal, P. J. Phys. Chem. A 2005, 109, 2937
57. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods; Gaussian: Pittsburgh, PA, 1996.
58. Salzner, U.; Pickup, P.; Poirier, R.; Lagowski, J. J. Phys. Chem. A 1998, 102, 2572
59. Salzner, U. J. Phys. Chem. A 2008, 112, 5458
60. Chen, S.; Kar, T. Int. J. Electrochem. Sci. 2012, 7, 6265