Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study

Computational Materials Science

Volumn 56, Issue , 2012, Pages 122-130

  Noorizadeh, Siamak ^a   Shakerzadeh, Ehsan ^a  

^a SHAHID CHAMRAN UNIVERSITY OF AHVAZ   (Iran)

Author keywords

Al doping; Boron nitride nanosheet; Boron vacancy defect; Formaldehyde; Nitrogen vacancy defect

Indexed keywords

ADSORPTION ENERGIES; AL-DOPING; ATOMS IN MOLECULES THEORY; CO MOLECULE; DENSITY FUNCTIONAL THEORY METHODS; ENERGY CONTRIBUTION; FIRST-PRINCIPLES STUDY; NITROGEN VACANCY DEFECT;

ADSORPTION; BINDING ENERGY; BORON; CHEMISORPTION; ELECTRONIC PROPERTIES; FORMALDEHYDE; NANOSHEETS; VACANCIES;

ALUMINUM;

EID: 84856570047     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.01.017     Document Type: Article

References (58)

1. D. Golberg, Y. Bando, Y. Huang, T. Terao, M. Mitome, C. Tang, and C. Zhi Acs Nano 4 2010 2979
2. Y. Jiao, A. Du, Z. Zhu, V. Rudolph, G.Q.M. Lu, and S.C. Smith Catal. Today 175 2011 271
3. J.H. Warner, M.H. Rümmeli, A. Bachmatiuk, and B. Büchner ACS Nano 4 2010 1299
4. A. Nag, K. Raidongia, K.P.S.S. Hembram, R. Datta, U.V. Wanghmare, and C.N.R. Rao ACS Nano 4 2010 1539
5. N. Almen, R. Erni, C. Kisielowski, M.D. Rossell, W. Gannett, and A. Zettl Phys. Rev. B 80 2009 155425
6. R.Q. Wu, L. Liu, G.W. Peng, and Y.P. Feng Appl. Phys. Lett. 26 2005 122510
7. G.B. Grade, P. Blaha, K. Schwartz, W. Auwärter, and T. Greber Phys. Rev. B 68 2003 085404
8. Y.K. Chen, L.V. Liu, and Y.A. Wang J. Phys. Chem. C 114 2010 12382
9. W. Chen, Y. Li, G. Yu, Z. Zhou, and Z. Chen J. Chem. Theory Comput. 5 2009 3088
10. O. Lehtinen, E. Dumur, J. Kotakoski, A.V. Krasheninnikov, K. Nordlund, and J. Keinonen Nucl. Instrum. Meth. B 269 2011 1327
11. J.H. Yang, D. Kim, J. Hong, and X. Qian Surf. Sci. 604 2010 1603
12. O.V. Yazyev, and A. Pasquarello Phys. Rev. B 82 2010 045407
13. A. Krasheninnikov, P. Lehtinen, A. Foster, and R. Neiminen Chem. Phys. Lett. 418 2006 132
14. I. Jimnez, A. Jankowski, L.J. Terminello, J.A. Carlisle, D.G.J. Sutherland, G.L. Doll, J.V. Mantese, W.M. Tong, D.K. Shuh, and F.J. Himpsel Appl. Phys. Lett. 68 1996 2816
15. I. Jimnez, A. Jankowski, L.J. Terminello, D.G.J. Sutherland, J.A. Carlisle, G.L. Doll, V.M. Tong, D.K. Shuh, and F.J. Himpsel Phys. Rev. B. 55 1997 12025
16. S. Azevedo, J.R. Kaschny, C.M.C. de Castilho, and F. de Brito Mota Nanotechnology 18 2007 495707
17. S. Azevedo, J.R. Kaschny, C.M.C. de Castilho, and F. de Brito Mota Eur. Phys. J. B 67 2009 507
18. M.V. Serzhantova, A.A. Kuzubov, A.S. Fedorov, P.O. Krasnov, and F.N. Tomilin J. Exp. Theory Phys. 112 2011 664
19. Y.H. Zhang, K.G. Zhou, X.C. Gou, K.F. Xie, H.L. Zhang, and Y. Peng Chem. Phys. Lett. 484 2010 266
20. E.C. Anota, H.H. Cocoletzi, and E.R. Rosas Eur. Phys. J. D 63 2011 271
21. J.M.G. Hernández, G.H. Cocoletzi, and E.C. Anota J. Mol. Model. 2011 10/1007/s00894-011-1046-z
22. E.C. Anota, and M.S. Villanueva Sup. y Vac. 22 2009 23
23. Registry of Toxic Effects of Chemistry Substance. National Institute of Occupational Safety and Health, Washington, DC, 1976.
24. D.W. Cockcroft, V.H. Hoeppner, and J. Dolovich Chest 82 1982 49
25. V.J. Cogliano, Y. Grossem, R.A. Baan, K. Straif, M.B. Secretan, and F. El Ghissassi Environ. Health Perspect. 113 2005 205
26. M. Hauptmann, J.H. Lubin, P.A. Stewart, R.B. Hayes, and A. Blair Am. J. Epidemiol. 15 2004 1117
27. J.J. Collins, R. Ness, R.W. Tyl, N. Krivanek, N.A. Esmen, and T.A. Hall Regul. Toxical Pharm 34 2001 17
28. D.W. Cockcroft, V.H. Hoeppner, and J. Dolovich Chest 83 1983 584
29. W.D. Kerns, K.L. Pavkov, D.J. Donofrio, E.J. Gralla, and J.A. Swenberg Cancer Res. 43 1983 4382
30. J.A. Swenberg, W.D. Kerns, R.I. Mitchell, E.J. Gralla, and K.L. Pavkov Cancer Res. 40 1980 3398
31. B.H. Magada, F.H. El-Yazbi, and M.A. Bedair Anal. Lett. 24 1991 857
32. E.R. Kennedy, and R.H. Hill Jr. Anal. Chem. 54 1982 1739
33. T. Salthammer, S. Mentese, and R. Marutzky Chem. Rev. 110 2010 2536
34. J. Kong, N. Franklin, C. Zhou, M.G. Chapline, S. Peng, K. Cho, and H. Dai Science 287 2000 622
35. P.G. Collins, K. Bradley, M. Ishigami, and A. Zettl Science 287 2000 1801
36. A. Goldoni, R. Larciprete, L. Petaccia, and S. Lizzit J. Am. Chem. Soc. 125 2003 11329
37. R.X. Wang, D. Zhang, Y. Zhang, and C.B. Liu J. Phys. Chem. B 110 2006 18267
38. M. Chi, and Y.-P. Zhao Comput. Mater. Sci. 46 2009 1085
39. H. Liu, M. Zhao, Y. Lei, C. Pan, and W. Xiao Comput. Mater. Sci. 51 2012 389
40. X. Wang, and K.M. Liew J. Phys. Chem. C 115 2011 10388
41. R.X. Wang, R.X. Zhang, and D.J. Zhang Chem. Phys. Lett. 467 2008 31
42. R.F.W. Bader Atoms in Molecules: A Quantum Theory 1990 Clarendon Oxford, England
43. P. Ordejon, E. Artacho, and J.M. Soler Phys. Rev. B 53 1996 10441
44. J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal J. Phys. Condens. Matter. 14 2002 2745
45. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
46. H.J. Monkhorst, and G.D. Pack Phys. Rev. B 13 1976 5188
47. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr. R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Inc., Pittsburgh, Revision A.7.
48. F. Biegler-König, J. Schönbohm, AIM2000, Version 2.0, 2002.
49. F. Tournus, and J.C. Charlier Phys. Rev. B 71 2005 165421
50. R.J. Baierle, T.M. Schmidt, and A. Fazzioc Solid State Commun. 142 2007 49
51. C.F. Matta, and R.J. Boyd The Quantum Theory of Atoms in Molecules 2007 Wiley-VCH Weinheim
52. Z. M Ao, J. Yang, S. Li, and Q. Jiang Chem. Phys. Lett. 276 2008 276
53. R. Wang, D. Zhang, W. Sun, Z. Han, and C. Liu J. Mol. Struct. (THEOCHEM) 806 2007 93
54. M.S. Si, and D.S. Xue Phys. Rev. B 75 2007 193409
55. P.O. Lehtinen, A.S. Foster, Y. Ma, A.V. Krasheninnikov, and R.M. Nieminen Phys. Rev. Lett. 93 2004 187202
56. A.A. El-Barbary, R.H. Telling, C.P. Ewels, M.I. Heggie, and P.R. Briddon Phys. Rev. B 68 2003 144107
57. Q. Yuan, Y.P. Zhao, L. Li, and T. Wang J. Phys. Chem. C 113 2009 6107
58. A. Kokalj J. Mol. Graphics Model. 17 1999 176