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Density functional study on the sensing properties of nano-sized BeO tube toward H2S

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Abstract

Using density functional calculations, we have investigated the adsorption of a H2S molecule on the pristine and Si-doped BeO nanotubes (BeONT). It was found that the H2S molecule is physically adsorbed on the pristine BeONT with adsorption energies ranging from 3.0 to 4.2 kcal/mol. Substituting a Be or O atom of the tube by Si increases the adsorption energy to 6.9–17.2 kcal/mol. We found that substituting an O atom by Si makes the electronic properties of the BeONT strongly sensitive to the H2S molecule. Therefore, the process of Si doping provides a good strategy for improving the sensitivity of BeONT to toxic H2S, which cannot be trapped and detected by the pristine BeONT. Also, the emitted electron current density from the SiO–BeONT will be significantly increased after the H2S adsorption.

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References

  1. S. Iijima, Nature 354, 56 (1991)

    Article  CAS  Google Scholar 

  2. A. Kumar Singh, V. Kumar, Y. Kawazoe, Eur. Phys. J. D 34, 295 (2005)

    Article  CAS  Google Scholar 

  3. J. Beheshtian, H. Soleymanabadi, M. Kamfiroozi, A. Ahmadi, J. Mol. Model. 18, 2343 (2012)

    Article  CAS  Google Scholar 

  4. Y. Makita, S. Suzuki, H. Kataura, Y. Achiba, Eur. Phys. J. D 34, 287 (2005)

    Article  CAS  Google Scholar 

  5. T. Roman, W.A. Diño, H. Nakanishi, H. Kasai, Eur. Phys. J. D 38, 117 (2006)

    Article  CAS  Google Scholar 

  6. I. Cabria, M.J. López, J.A. Alonso, Eur. Phys. J. D 34, 279 (2005)

    Article  CAS  Google Scholar 

  7. H. Shiroishi, T. Oda, H. Sakashita, N. Fujima, Eur. Phys. J. D 43, 129 (2007)

    Article  CAS  Google Scholar 

  8. A. Loiseau, F. Willaime, N. Demoncy, N. Schramcheko, G. Hug, C. Colliex, H. Pascard, Carbon 36, 743 (1998)

    Article  CAS  Google Scholar 

  9. T. Taguchi, N. Igawa, H. Yamamoto, S. Jitsukawa, J. Am. Ceram. Soc. 88, 459 (2005)

    Article  CAS  Google Scholar 

  10. V. Tondare, C. Balasubramanian, S. Shende, D. Joag, V. Godbole, S. Bhoraskar, M. Bhadhade, Appl. Phys. Lett. 80, 4813 (2002)

    Article  CAS  Google Scholar 

  11. N. Hamada, S.I. Sawada, A. Oshiyama, Phys. Rev. Lett. 68, 1579 (1992)

    Article  CAS  Google Scholar 

  12. A. Ahmadi, N.L. Hadipour, M. Kamfiroozi, Z. Bagheri, Sens. Actuators B Chem. 161, 1025 (2012)

    Article  CAS  Google Scholar 

  13. B.B. Shirvani, M.B. Shirvani, J. Beheshtian, N.L. Hadipour, JICS 8, S110 (2011)

    Article  CAS  Google Scholar 

  14. S. Jalili, R. Majidi, JICS 4, 431 (2007)

    Article  CAS  Google Scholar 

  15. A. Ahmadi Peyghan, A. Omidvar, N.L. Hadipour, Z. Bagheri, M. Kamfiroozi, Physica E 44, 1357 (2012)

    Article  CAS  Google Scholar 

  16. S.H. Mousavipour, R. Chitsazi, JICS 7, S92 (2010)

    Article  CAS  Google Scholar 

  17. A. Fathalian, R. Moradian, M. Shahrokhi, Solid State Commun. 156, 1 (2013)

    Article  CAS  Google Scholar 

  18. M.A. Gorbunova, I.R. Shein, YuN Makurin, V.V. Ivanovskaya, V.S. Kijko, A.L. Ivanovskii, Physica E 41, 164 (2008)

    Article  CAS  Google Scholar 

  19. S. Duman, A. Sutlu, S. Bagcl, H.M. Tutuncu, G.P. Srivastava, J. Appl. Phys. 105, 033719 (2009)

    Article  CAS  Google Scholar 

  20. P.B. Sorokin, A.S. Fedorov, L.A. Chernozatonskii, Phys. Solid State 48, 398 (2006)

    Article  CAS  Google Scholar 

  21. B. Baumeier, P. Kruger, J. Pollmann, Phys. Rev. B 76, 085407 (2007)

    Article  CAS  Google Scholar 

  22. J.G. He, K.C. Wu, R.J. Sa, Q.H. Li, Y.Q. Wei, Appl. Phys. Lett. 97, 051901 (2010)

    Article  CAS  Google Scholar 

  23. A. Seif, E. Zahedi, Superlattic. Microstruct. 50, 539 (2011)

    Article  CAS  Google Scholar 

  24. E. Sasaoka, S. Hirano, S. Kasaoka, Y. Sakata, Energy Fuels 8, 1100 (1994)

    Article  CAS  Google Scholar 

  25. W. Feng, S. Kwon, E. Borguet, R. Vidic, Environ. Sci. Technol. 39, 9744 (2005)

    Article  CAS  Google Scholar 

  26. A.D. Mayernick, R. Li, K.M. Dooley, M.J. Janik, J. Phys. Chem. C 115, 24178 (2011)

    Article  CAS  Google Scholar 

  27. J. Dai, P. Giannozzi, J. Yuan, Surf. Sci. 603, 3234 (2009)

    Article  CAS  Google Scholar 

  28. O. Leenaerts, B. Partoens, F.M. Peeters, Phys. Rev. B 77, 125416 (2008)

    Article  CAS  Google Scholar 

  29. T.O. Wehling, K.S. Noveselov, S.V. Morozov, E.E. Vdovin, M.I. Katsnelson, A.K. Geim, A.I. Lichtenstein, Nano Lett. 8, 173 (2008)

    Article  CAS  Google Scholar 

  30. J. Dai, J. Yuan, P. Giannozzi, Appl. Phys. Lett. 95, 232105 (2009)

    Article  CAS  Google Scholar 

  31. I. Carrillo, E. Rangel, L.F. Magaña, Carbon 47, 2752 (2009)

    Article  CAS  Google Scholar 

  32. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993)

    Article  CAS  Google Scholar 

  33. N. O’Boyle, A. Tenderholt, K. Langner, J. Comput. Chem. 29, 839 (2008)

    Article  CAS  Google Scholar 

  34. H. Kökten, Ş. Erkoç, Phys. E 44, 215 (2011)

    Article  CAS  Google Scholar 

  35. H.A. Dabbagh, M. Zamani, H. Mortaji, JICS 9, 205 (2012)

    Article  CAS  Google Scholar 

  36. L. Chen, C. Xu, X.-F. Zhang, T. Zhou, Physica E 41, 852 (2009)

    Article  CAS  Google Scholar 

  37. L.C. Ma, H.S. Zhao, W.J. Yan, J. Magnetism Magn. Mater. 330, 174 (2013)

    Article  CAS  Google Scholar 

  38. K. Kitaura, K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976)

    Article  CAS  Google Scholar 

  39. S. Li, Semiconductor physical electronics, 2nd edn. (Springer, USA, 2006)

    Book  Google Scholar 

  40. S. Stegmeier, M. Fleischer, P. Hauptmann, Sens. Actuators B Chem. 148, 439 (2010)

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

    Maziar Noei

  2. Department of Chemistry, Shahre-Rey Branch, Islamic Azad University, Tehran, Iran

    Nastaran Ahmadaghaei

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  1. Nastaran Ahmadaghaei
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  2. Maziar Noei
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Correspondence to Maziar Noei.

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Ahmadaghaei, N., Noei, M. Density functional study on the sensing properties of nano-sized BeO tube toward H2S. J IRAN CHEM SOC 11, 725–731 (2014). https://doi.org/10.1007/s13738-013-0345-y

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  • DOI: https://doi.org/10.1007/s13738-013-0345-y

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