Skip to main content
SpringerLink
Log in

Methanol molecule adsorption on small platinum-doped gold clusters

  • Original Paper
  • Published:
Gold Bulletin Aims and scope Submit manuscript

Abstract

An all-electron relativistic calculation on Au n PtCH3OH (n = 1–12) clusters had been performed using density functional theory with the generalized gradient approximation at the Perdew–Wang91 (PW91) level. The CH3OH molecule prefers to be adsorbed on Pt atom in Au n Pt (n = 1–5, 9) clusters and the complexes formed by bonding CH3OH at the on-top site with one gold atom are the lowest energy geometries for other Au n PtCH3OH clusters. The introduction of impure Pt strengthens the adsorption toward the CH3OH molecule then promotes the reactivity enhancement of the CH3OH molecule. An odd-even alteration of electronic structure stability for Au n PtCH3OH (n = 1–12) clusters can be observed clearly.

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

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8

Similar content being viewed by others

References

  1. Harut M (2000) Chem Rec 3:75

    Article  Google Scholar 

  2. Pina CD, Falletta E, Prati L, Rossi M (2008) Chem Soc Rev 37:2077

    Article  Google Scholar 

  3. Pina CD, Falletta E, Rossi M (2012) Chem Soc Rev 41:350

    Article  Google Scholar 

  4. Parsons R, Vandernoot T (1988) J Electroanal Chem 257:9

    Article  Google Scholar 

  5. Konopka M, Rousseau R, Stich I, Marx D (2004) J Am Chem Soc 126:12103

    Article  Google Scholar 

  6. Rousseau R, Marx D (2000) J Chem Phys 112:761

    Article  Google Scholar 

  7. Dietrich G, Krückeberg S, Lützenkirchen K, Schweikhard L, Walther C (2000) J Chem Phys 112:752

    Article  Google Scholar 

  8. Rousseau R, Dietrich G, Kruckeberg S, Lutzenkirchen K, Marx D, Schweikhard L, Walther C (1998) Chem Phys Lett 295:41

    Article  Google Scholar 

  9. Kuang XJ, Wang XQ, Liu GB (2015) J Nanosci Nanotechnol 15:1805

    Article  Google Scholar 

  10. Hashmi ASK, Hutchings GJ (2006) Angew Chem Int Ed 45:7896

    Article  Google Scholar 

  11. Wang LM, Bai J, Lechtken A, Huang W, Schooss D, Kappes MM, Zeng XC, Wang LS (2009) Phys Rev B 79:033413

    Article  Google Scholar 

  12. Yuan DW, Wang Y, Zeng Z (2005) J Chem Phys 122:114310

    Article  Google Scholar 

  13. Li X, Kiran B, Cui LF, Wang LS (2005) Phys Rev Lett 95:253401

    Article  Google Scholar 

  14. Tada H, Suzuki F, Ito S, Akita T, Tanaka K, Kawahara T, Kobayashi H (2002) J Phys Chem B 106:8714

    Article  Google Scholar 

  15. Koszinowski K, Schroder D, Schwarz H (2003) Chem Phys Chem 4:1233

    Article  Google Scholar 

  16. Koszinowski K, Schroder D, Schwarz H (2004) Organometallics 23:1132

    Article  Google Scholar 

  17. Koszinowski K, Schroder D, Schwarz H (2003) J Am Chem Soc 125:3676

    Article  Google Scholar 

  18. Tian WQ, Ge MF, Gu FL, Yamada T, Aoki Y (2006) J Phys Chem A 110:6285

    Article  Google Scholar 

  19. Guo JJ, Yang JX, Dong D (2006) J Mol Struct THEOCHEM 764:117

    Article  Google Scholar 

  20. Kuang XJ, Wang XQ, Liu GB (2012) Eur Phys J Appl Phys 60(3):31301

    Article  Google Scholar 

  21. Fang ZC, Kuang XJ (2014) Phys Status Solidi B 251:446

    Article  Google Scholar 

  22. Kuang XJ, Wang XQ, Liu GB (2011) Euro Phys J D 63:111

    Article  Google Scholar 

  23. Bond GC (2016) Gold Bull 49:53

    Article  Google Scholar 

  24. Pernpointner M, Hashmi ASK (2009) J Chem Theo Comput 5(10):2717

    Article  Google Scholar 

  25. Delley B (1990) J Chem Phys 92:508

    Article  Google Scholar 

  26. Delley B (2000) J Chem Phys 113:7756

    Article  Google Scholar 

  27. Delley B (2002) Phys Rev B 66:155125

    Article  Google Scholar 

  28. Perdew JP, Wang Y (1992) Phys Rev B 45:13244

    Article  Google Scholar 

  29. Lenthe EV, Baerends EJ, Snijders JG, Chem J (1993) Physics 99:4597

    Google Scholar 

  30. Lenthe EV, Baerends EJ, Snijders JG (1994) J Chem Phys 101:9783

    Article  Google Scholar 

  31. Lenthe EV, Snijders JG, Baerends EJ (1996) J Chem Phys 105:6506

    Google Scholar 

  32. Lenthe EV, Ehlers A, Baerends EJ (1999) J Chem Phys 110:8943

    Article  Google Scholar 

  33. Simard B, Hackett PA (1990) J Mol Spectrosc 142:310

    Article  Google Scholar 

  34. Taylor S, Lemire GW, Hamrick YM, Fu Z, Morse MD (1988) J Chem Phys 89:5517

    Article  Google Scholar 

  35. Marc BA, Morse MD (2002) J Chem Phys 116:1313

    Article  Google Scholar 

  36. Hirabayashi S, Okawa R, Ichihashi M, Kondow T, Kawazoe Y (2007) J Phys Chem A 111:7664

    Article  Google Scholar 

  37. Ichihashi M, Corbett CA, Hanmura T, Lisy JM, Kondow T (2005) J Phys Chem A 109:7872

    Article  Google Scholar 

  38. Shimanouchi T (1972) Tables of molecular vibrational frequencies, National Bureau of Standards Reference Data eries, vol Vol. I. NBS, Washington, DC

    Google Scholar 

  39. Autschbach J, Siekierski S, Seth M, Schwerdtfeger P, Schwarz WHE (2002) J Comput Chem 23:804

    Article  Google Scholar 

  40. Deka A, Deka RC, Molec J (2008) Struc: (Theochem) 870:83

    Google Scholar 

  41. Kuang XJ, Wang XQ, Liu GB (2012) Phys E 44:2132

    Article  Google Scholar 

  42. Kuang XJ, Wang XQ, Liu GB (2013) J Chem Sci 125:401

    Article  Google Scholar 

  43. Fernandez EM, Soler JM, Garzon LL, Balbas C (2004) Phys Rev B 70:165403

    Article  Google Scholar 

  44. Wesendrup R, Hunt T, Schwerdtfeger P (2000) J Chem Phys 112:9356

    Article  Google Scholar 

  45. Panas L, Siegbahn P, Walhgren U (1987) Chem Phys 112:325

    Article  Google Scholar 

Download references

Acknowledgements

This work is supported by the Natural Science Foundation of Education Department of Sichuan Province. No.14zd1116.

Author information

Authors and Affiliations

  1. School of Science, Southwest University of Science and Technology, Mianyang, Sichuan, 621010, China

    Xiang-jun Kuang

  2. College of Physics, Chongqing University, Chongqing, 400044, China

    Xiang-jun Kuang

  3. College of Environment and Resources, Southwest University of Science and Technology, Mianyang, Sichuan, 621010, China

    Wei-hong Wang

Authors
  1. Xiang-jun Kuang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Wei-hong Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Xiang-jun Kuang.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Kuang, Xj., Wang, Wh. Methanol molecule adsorption on small platinum-doped gold clusters. Gold Bull 50, 217–224 (2017). https://doi.org/10.1007/s13404-017-0211-2

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s13404-017-0211-2

Keywords

PACS number(s)

Search

Navigation