Skip to main content
SpringerLink
Log in

Density functional investigation on structural, electronic and magnetic properties of ruthenium- or osmium-doped rhodium clusters and their application towards H2S gas sensing and activation

  • Regular Article
  • Published:
The European Physical Journal Plus Aims and scope Submit manuscript

Abstract

A density functional study is performed to establish the structural, electronic, magnetic and catalytic properties of ruthenium- or osmium-doped bimetallic as well as ruthenium-osmium-doped tri-metallic rhodium alloy clusters. Stability parameters like stability function, HOMO-LUMO gap and deformation electron density suggest a higher stability of Rh4Ru, Rh5Ru, Rh2Os, Rh4Os and Rh2RuOs. Rh2Ru, Rh2Os and Rh4RuOs also possess larger values of magnetic moment. Higher charge separations among atoms are noticed in tri-metallic in comparison to bimetallic alloys. HOMO and LUMO iso-surfaces as well as DOS diagrams reveal greater contribution of d-orbitals overlapping among all the atoms in the formation of alloy. These alloy clusters are observed to sense H2S gas in the presence of other abundant gases like O2, N2 and CO2. Alloy clusters can dissociate H2S via two steps with one intermediate and two transition states. Rh4Ru and Rh2RuOs clusters catalyse the dissociation of the S-H bond of H2S more effectively than other clusters.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. P. Jena, S.N. Behera, Cluster and Nanostructured Materials (Nova Science, New York, 1996)

  2. I.M.L. Bilas, A. Chatelain, W.A. deHeer, J. Magn. & Magn. Mater. 168, 64 (1997)

    ADS  Google Scholar 

  3. J.A. Alonso, Chem. Rev. 100, 637 (2000)

    Google Scholar 

  4. R.L. Johnston, Atomic and molecular clusters (Taylor and Francis, London, 2002)

  5. B.V. Reddy, S.N. Khanna, B.I. Dunlap, Phys. Rev. Lett. 70, 3323 (1993)

    ADS  Google Scholar 

  6. M. Moseler, H. Häkkinen, R.N. Barnett, U. Landman, Phys. Rev. Lett. 86, 2545 (2001)

    ADS  Google Scholar 

  7. J. Jortner, Z. Phys. D 24, 247 (1992)

    ADS  Google Scholar 

  8. R.L. Johnston, Phil. Trans. R. Soc. London A 356, 211 (1998)

    ADS  Google Scholar 

  9. S.Y. Yin, R. Moro, X.S. Xu, W.A. de Heer, Phys. Rev. Lett. 98, 113401 (2007)

    ADS  Google Scholar 

  10. W.B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley, New York, 1972)

  11. S. Giorgio, H. Graoui, C. Chapan, C.R. Henry, P. Braunstein, L.A. Oro, P.R. Raithby, Metal Clusters in Chemistry (Wiley-VCH, Weinheim, 1999)

  12. B. Pauwels, G.V. Tendeloo, E. Zhurkin, M. Hou, G. Verschoren, L.T. Kuhn, W. Bouwen, P. Lievens, Phys. Rev. B 63, 165406 (2001)

    ADS  Google Scholar 

  13. J. Jellinek, E.B. Krissinel, Theory of Atomic and Molecular Clusters (Springer, Berlin, 1999)

    Google Scholar 

  14. A. Dutta, P. Mondal, Comput. Theor. Chem. 1115, 284 (2017)

    Google Scholar 

  15. A. Dutta, P. Mondal, J. Chem. Sci. 130, 1 (2018)

    Google Scholar 

  16. A.V. Ruban, H.L. Skriver, J.K. Norskov, Phys. Rev. B 59, 15990 (1999)

    ADS  Google Scholar 

  17. G. Bozzolo, J. Ferrante, R.D. Noebe, B. Good, F.S. Honecy, P. Abel, Comput. Mater. Sci. 15, 169 (1999)

    Google Scholar 

  18. A.M. Molenbroek, S. Haukka, B.S. Clausen, J. Phys. Chem. B 102, 10680 (1998)

    Google Scholar 

  19. G.P. Schmid, L.A. Oro, P.R. Raithby, Metal Clusters in Chemistry (Braunstein, Wiley-VCH, Weinheim, 1999)

  20. M.P. Andrews, S.C. O'Brien, J. Phys. Chem. 96, 8233 (1992)

    Google Scholar 

  21. A. Trunschke, H. Ewald, D. Gutschick, H. Miessner, M. Skupin, B. Walther, H.C. Bottcher, J. Mol. Catal. 56, 95 (1989)

    Google Scholar 

  22. M.C. Fromen, A. Serres, D. Zitoun, M. Respaud, C. Amiens, B. Chaudret, P. Lecante, M.J. Casanove, J. Magn. & Magn. Mater. 242, 610 (2002)

    ADS  Google Scholar 

  23. A. Behr, Y. Brunsch, A. Lux, Tet. Lett. 53, 2680 (2012)

    Google Scholar 

  24. T.J. Yoon, J.I. Kim, J.K. Lee, Inorg. Chim. Acta. 345, 228 (2003)

    Google Scholar 

  25. K. Li, Y. Wang, J. Jiang, Z. Jin, Chin. J. Catal. 31, 1191 (2010)

    Google Scholar 

  26. T.V. Vu, H. Kosslick, A. Sculz, J. Harloff, E. Paetzold, J. Ranik, U. Kragl, G. Fulda, C. Janiak, N.D. Tuyen, Micro. Meso. Mat. 177, 135 (2013)

    Google Scholar 

  27. K.B. Sidhpuria, H.A. Patel, P.A. Parikh, P. Bahadur, H.C. Bajaj, R.V. Jasra, Appl. Clay Sci. 42, 386 (2009)

    Google Scholar 

  28. Y.M. Chung, H.K. Rhee, J. Mol. Catal. A 206, 291 (2003)

    Google Scholar 

  29. A.K. Srivastava, N. Misra, Comput. Theor. Chem. 1047, 1 (2014)

    Google Scholar 

  30. J.H. Mokkath, G.M. Pastor, Phys. Rev. B 85, 054407 (2012)

    ADS  Google Scholar 

  31. S. Dennler, J. Morillo, G.M. Pastor, Surf. Sci. 532, 334 (2003)

    ADS  Google Scholar 

  32. J. Lu, X. Bai, J.F. Jia, X.H. Xu, H.S. Wu, Phys. B 407, 14 (2012)

    ADS  Google Scholar 

  33. J.X. Yang, C.F. Wei, J.J. Guo, Phys. B 405, 4892 (2010)

    ADS  Google Scholar 

  34. R.P.L. Rodríguez-Kessler, S. Pan, E. Florez, J. Cabellos, G. Merino, J. Phys. Chem. C 121, 19420 (2017)

    Google Scholar 

  35. A.G. Boudjahem, M. Boulbazine, M.J. Chettibi, J. Supercond. Nov. Magn. 31, 3119 (2018)

    Google Scholar 

  36. K. Ghatak, T. Sengupta, S. Pal, Theor. Chem. Acc. 134, 1597 (2015)

    Google Scholar 

  37. M. Rakap, Appl. Catal. B 163, 129 (2015)

    Google Scholar 

  38. H.L. Jiang, Q. Xu, Catal. Today 170, 56 (2011)

    Google Scholar 

  39. J. Shen, N. Cao, Y. Liu, M. He, K. Hu, W. Luo, G. Cheng, Catal. Commun. 59, 14 (2015)

    Google Scholar 

  40. F. Durap, M. Zahmakiran, S. Ozkar, Appl. Catal. A 369, 53 (2009)

    Google Scholar 

  41. National Center for Biotechnology Information. PubChem Compound Database

  42. T.W. Lambert, V.M. Goodwin, D. Stefani, L. Strosher, Sci. Total Envir. 367, 1 (2006)

    Google Scholar 

  43. S. Sharma, A.S. Verma, Physica B 427, 12 (2013)

    ADS  Google Scholar 

  44. B. Delly, J. Chem. Phys. 113, 7756 (2000)

    ADS  Google Scholar 

  45. B. Delly, J. Chem. Phys. 92, 508 (1990)

    ADS  Google Scholar 

  46. A.D. Becke, Phys. Rev. A 38, 3098 (1988)

    ADS  Google Scholar 

  47. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988)

    ADS  Google Scholar 

  48. B. Delly, D.E. Ellis, J. Chem. Phys. 76, 1949 (1982)

    ADS  Google Scholar 

  49. K.A. Gingerich, D.L. Cocke, J. Chem. Soc. Chem. Commun. 1, 536 (1972)

    Google Scholar 

  50. A. Dutta, P. Mondal, R. Soc. Chem. Adv. 6, 6946 (2016)

    Google Scholar 

  51. J.A. Alonso, L.A. Girifalco, Phys. Rev. B 19, 3889 (1979)

    ADS  Google Scholar 

  52. R.G. Parr, W. Yang, J. Am. Chem. Soc. 106, 4049 (1984)

    Google Scholar 

  53. W. Yang, W.J. Mortier, J. Am. Chem. Soc. 108, 5708 (1986)

    Google Scholar 

  54. G. Herzberg, Molecular Spectra and Molecular Structure, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Krieger, Malabar, FL, 1966)

  55. A. Stirling, M. Bernasconi, M. Parrinello, J. Chem. Phys. 119, 4934 (2003)

    ADS  Google Scholar 

  56. D.E. Jiang, E.A. Carter, J. Phys. Chem. B 108, 19140 (2004)

    Google Scholar 

  57. D.E. Jiang, E.A. Carter, Surf. Sci. 583, 60 (2005)

    ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, Assam University, 788011, Silchar, Assam, India

    Abhijit Dutta, Abhijit Shyam & Paritosh Mondal

Authors
  1. Abhijit Dutta
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Abhijit Shyam
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Paritosh Mondal
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Paritosh Mondal.

Additional information

Publisher's Note

The EPJ Publishers remain neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Dutta, A., Shyam, A. & Mondal, P. Density functional investigation on structural, electronic and magnetic properties of ruthenium- or osmium-doped rhodium clusters and their application towards H2S gas sensing and activation. Eur. Phys. J. Plus 134, 497 (2019). https://doi.org/10.1140/epjp/i2019-12849-9

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1140/epjp/i2019-12849-9

Search

Navigation