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Adsorption of NO2 on Small Silver Clusters with Copper Impurity: A Density Functional Study

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Abstract

Density functional theory calculations were performed to investigate the structural and energetic properties of NO2 adsorption on small bimetallic Ag n Cu m clusters (n + m ≤ 5). Generally NO2 is adsorbed in bridge configuration. The adsorbates prefer Cu sites when both Ag and Cu co-exist in the clusters. The adsorption energies and the dissociation energies of the complex clusters increase as the Cu content increases for the given cluster size. Our calculation suggests that the bimetallic Ag n Cu m may react with NO2 dissociatively by way of Ag atom, Ag2 or AgCu loss. The N–O vibrational properties of the complex clusters were also discussed and analyzed.

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References

  1. S. Sumiya, H. He, A. Abe, N. Takezawa, and K. Yoshida (1998). J. Chem. Soc. Faraday Trans. 94, 2217.

    Article  CAS  Google Scholar 

  2. M. Valden, X. Lai, and D. W. Goodman (1998). Science 281, 1647.

    Article  CAS  Google Scholar 

  3. F. Boccuzzi and A. Chiorino (2000). J. Phys. Chem. B 104, 5414.

    Article  CAS  Google Scholar 

  4. A. M. Lamsabhi, M. Alcamí, O. Mó, M. Yáñez, J. Tortajada, and J. Y. Salpin (2007). ChemPhysChem 8, 181.

    Article  CAS  Google Scholar 

  5. S. Sumiya, M. Saito, H. He, Q. C. Feng, N. Takezawa, and K. Yoshida (1998). Catal. Lett. 50, 87.

    Article  CAS  Google Scholar 

  6. S. Kameoka, T. Chafik, Y. Ukisu, and T. Miyadera (1998). Catal. Lett. 55, 211.

    Article  CAS  Google Scholar 

  7. F. Boccuzzi, S. Coluccia, G. Martra, and N. Ravasio (1999). J. Catal. 184, 316.

    Article  CAS  Google Scholar 

  8. A. Citra, X. Wang, and L. Andrews (2002). J. Phys. Chem. A 106, 3287.

    Article  Google Scholar 

  9. A. Sultana, M. Haneda, T. Fujitani, and H. Hamada (2007). Catal. Lett. 114, 96.

    Article  CAS  Google Scholar 

  10. P. Sazama, L. Čapek, H. Drobná, Z. Sobalík, J. Dĕdeček, K. Arve, and B. Wichterlová (2005). J. Catal. 232, 302.

    Article  CAS  Google Scholar 

  11. J. P. Breen, R. Burch, C. Hardacre, and C. J. Hill (2005). J. Phys. Chem. B 109, 4805.

    Article  CAS  Google Scholar 

  12. S. Zhao, Y.-L. Ren, J. Wang, and W. P. Yin (2009). J. Phys. Chem. A 113, 1075.

    Article  CAS  Google Scholar 

  13. H. Grönbeck, A. Hellman, and A. Gavrin (2007). J. Phys. Chem. A 111, 6062.

    Article  Google Scholar 

  14. X. Ding, Z. Li, J. Yang, J. G. Hou, and Q. Zhu (2004). J. Chem. Phys. 121, 2558.

    Article  CAS  Google Scholar 

  15. X. Li, A. E. Kuznetsov, H. F. Zhang, A. I. Boldyrev, and L. S. Wang (2001). Science 291, 859.

    Article  CAS  Google Scholar 

  16. S. Shetty, S. Pal, and D. G. Kanhere (2003). J. Chem. Phys. 118, 7288.

    Article  CAS  Google Scholar 

  17. V. E. Matulis and O. A. Ivaskevich (2006). Comput. Mater. Sci. 35, 268.

    Article  CAS  Google Scholar 

  18. S. Chrétien, M. S. Gordon, and H. Metiu (2004). J. Chem. Phys. 121, 9931.

    Article  Google Scholar 

  19. Q. Ge, C. Song, and L. Wang (2006). Comput. Mater. Sci. 35, 247.

    Article  CAS  Google Scholar 

  20. C. Song, Q. Ge, and L. Wang (2005). J. Phys. Chem. B 109, 22341.

    Article  CAS  Google Scholar 

  21. S. Zhao, Y. L. Ren, J. J. Wang, and W. P. Yin (2010). J. Phys. Chem. A 114, 4917.

    Article  CAS  Google Scholar 

  22. A. M. Joshi, W. N. Delgass, and K. T. Thomson (2006). J. Phys. Chem. B 110, 23373.

    Article  CAS  Google Scholar 

  23. M. M. Sadek and L. Wang (2006). J. Phys. Chem. A 110, 14306.

    Article  Google Scholar 

  24. M. Neumaier, F. Weigend, O. Hampe, and M. M. Kappes (2008). Faraday Discuss. 138, 393.

    Article  CAS  Google Scholar 

  25. D. Y. Wu, B. Ren, and Z. Q. Tian (2006). ChemPhysChem. 7, 619.

    Article  CAS  Google Scholar 

  26. G. A. Bishea, N. Marak, and M. D. Morse (1991). J. Chem. Phys. 95, 5618.

    Article  CAS  Google Scholar 

  27. D. A. Kilimis and D. G. Papageorgiou (2010). Eur. Phys. J. D 56, 189.

    Article  CAS  Google Scholar 

  28. X. Lou, H. Gao, W. Wang, C. Xu, H. Zhang, and Z. Zhang (2010). J. Mol. Struct. (Theochem.) 959, 75.

    Article  CAS  Google Scholar 

  29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al. Gaussian 03 (Gaussian, Inc., Pittsburgh, 2003).

    Google Scholar 

  30. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais (1992). Phys. Rev. B 46, 6671.

    Article  CAS  Google Scholar 

  31. P. J. Hay and W. R. Wadt (1985). J. Chem. Phys. 82, 270.

    Article  CAS  Google Scholar 

  32. K. P. Huber and G. Herzberg Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules (VanNostrand, New York, 1979).

    Google Scholar 

  33. S. Zhao, Z. H. Li, W. N. Wang, and K. N. Fan (2005). J. Chem. Phys. 122, 144701.

    Article  Google Scholar 

  34. V. Bonačić-Koutecký, J. Burad, R. Mitrić, M. Ge, G. Zampella, and P. Fantucci (2002). J. Chem. Phys. 117, 3120.

    Article  Google Scholar 

  35. V. Beutel, H. G. Krämer, G. L. Bhale, M. Kuhn, K. Weyers, and W. Demtröder (1993). J. Chem. Phys. 98, 2699.

    Article  CAS  Google Scholar 

  36. R. A. Rohlfing and J. J. Valentini (1986). J. Chem. Phys. 84, 6560.

    Article  CAS  Google Scholar 

  37. J. P. Foster and F. Weinhold (1980). J. Am. Chem. Soc. 102, 7211.

    Article  CAS  Google Scholar 

  38. L. Cheng and Q. Ge (2008). J. Phys. Chem. C 112, 16924.

    Article  CAS  Google Scholar 

  39. D. Mei, Q. Ge, J. Szanyi, and C. H. F. Peden (2009). J. Phys. Chem. C 113, 7779.

    Article  CAS  Google Scholar 

  40. M. Neumaier, F. Weigend, O. Hampe, and M. M. Kappes (2006). J. Chem. Phys. 125, 104308.

    Article  Google Scholar 

  41. Y. Zhao, Z. Li, and J. Yang (2009). Phys. Chem. Chem. Phys. 11, 2329.

    Article  CAS  Google Scholar 

  42. S. Zhao, Y.-L. Ren, Y.-L. Ren, J. J. Wang, and W. P. Yin (2010). J. Mol. Struct. (Theochem.) 955, 66.

    Article  CAS  Google Scholar 

  43. S. Zhao, Y.-L. Ren, Y.-L. Ren, J. J. Wang, and W. P. Yin (2011). Comput. Theor. Chem. 964, 298.

    Article  CAS  Google Scholar 

  44. F. Viñes, A. Desikusumastuti, T. Staudt, A. Görling, J. Libuda, and K. N. Neyman (2008). J. Phys. Chem. C 112, 16539.

    Article  Google Scholar 

  45. A. Fielicke, G. V. Helden, G. Meijer, B. Simard, and D. M. Rayner (2005). Phys. Chem. Chem. Phys. 7, 3906.

    Article  CAS  Google Scholar 

  46. D. R. Lide, Handbook of Chemistry and Physics (CRC Press, Inc., Boca Raton, 1990–1991), 71st edn.

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Acknowledgments

The project was supported by the Outstanding Talent Program of Henan Province (084200510015) and the Fund for Doctorates of Henan University of Science and Technology.

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Authors and Affiliations

  1. School of Chemical Engineering, Henan University of Science and Technology, Luoyang, 471003, Henan, People’s Republic of China

    Shuang Zhao, YunLai Ren, WeiWei Lu, YunLi Ren, JianJi Wang & WeiPing Yin

  2. Henan Key Laboratory of Environmental Pollution Control, School of Chemical and Environmental Sciences, Henan Normal University, Xinxiang, 453007, Henan, People’s Republic of China

    JianJi Wang

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  1. Shuang Zhao
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  2. YunLai Ren
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Correspondence to JianJi Wang.

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Zhao, S., Ren, Y., Lu, W. et al. Adsorption of NO2 on Small Silver Clusters with Copper Impurity: A Density Functional Study. J Clust Sci 23, 1039–1048 (2012). https://doi.org/10.1007/s10876-012-0493-8

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  • DOI: https://doi.org/10.1007/s10876-012-0493-8

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