Catalytic Properties of Five-Fold Surfaces of Quasicrystal Approximants

Conference paper

Abstract

Recently it has been shown that some low order approximants to decagonal or icosahedral quasicrystals provide excellent activity and selectivity for hydrogenation of alkynes. Our recent works on Al13Co4 and AlPd compounds demonstrated that the catalytically active surfaces in both cases are surfaces with (pseudo-)five-fold symmetry. Ab-initio DFT calculations have been used to identify the reaction centers and to construct a detailed atomistic scenario for the acetylene to ethylene hydrogenation. It was found that the activity of the catalysts is not promoted by the transition metal (TM) atoms alone but by a cluster of Al atoms centered at a slightly protruding TM atom. In the present contribution, we demonstrate that local configurations of Al and TM atoms favorable for selective catalysis of the hydrogenation reactions naturally appear at Al–TM surfaces with pentagonal symmetry. We discuss the possibility to use surfaces of the Al–TM quasicrystals and their approximants as catalysts for hydrogenation reactions.

Keywords

Hydrogenation Reaction Transition Metal Atom C2H2 Molecule Ethylene Hydrogenation Icosahedral Quasicrystal 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

This work has been supported by the Austrian Ministry for Education, Science and Art through the Center for Computational Materials Science. M.K. thanks also for support from the Grant Agency for Science of Slovakia (No. 2/0111/11), from CEX FUN-MAT, and from the Slovak Research and Development Agency (Grant No. APVV-0647-10, APVV-0076-11).

References

  1. 1.
    Kovnir K, Armbrüster M, Teschner D, Venkov TV, Jentoft FC, Knop-Gericke A, Grin Yu, Schlögl R (2007) Sci Technol Adv Mater 8:420 CrossRefGoogle Scholar
  2. 2.
    Armbrüster M, Kovnir K, Grin J, Schlögl R, Gille P, Heggen M, Feuerbacher M (2009) European patent application No 09157875.7 Google Scholar
  3. 3.
    Krajčí M, Hafner J (2011) J Catal 278:200 CrossRefGoogle Scholar
  4. 4.
    Krajčí M, Hafner J (2012) J Phys Chem C 116:6307 CrossRefGoogle Scholar
  5. 5.
    Krajčí M, Windisch M, Hafner J, Kresse G, Mihalkovič M (1995) Phys Rev B 51:17355 CrossRefGoogle Scholar
  6. 6.
    Krajčí M, Hafner J (2005) Phys Rev B 71:054202 CrossRefGoogle Scholar
  7. 7.
    Krajčí M, Hafner J, Ledieu J, McGrath R (2006) Phys Rev B 73:024202 CrossRefGoogle Scholar
  8. 8.
    Unal B, Jenks CJ, Thiel PA (2008) Phys Rev B 77:195419 CrossRefGoogle Scholar
  9. 9.
    Tanabe T, Kameoka S, Tsai AP (2010) Appl Catal A, Gen 384:241–251 CrossRefGoogle Scholar
  10. 10.
    Krajčí M, Hafner J, Mihalkovič M (2006) Phys Rev B 73:134203 CrossRefGoogle Scholar
  11. 11.
    Sugiyama K, Nishimura S, Hiraga K (2002) J Alloys Compd 342:65 CrossRefGoogle Scholar
  12. 12.
    Strutz A, Yamamoto A, Steurer W (2010) Phys Rev B 82:064107 CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media Dordrecht 2013

Authors and Affiliations

  1. 1.Institute of PhysicsSlovak Academy of SciencesBratislavaSlovakia
  2. 2.Faculty for Physics and Center for Computational Materials ScienceVienna UniversityViennaAustria

Personalised recommendations