Catalytic Properties of Five-Fold Surfaces of Quasicrystal Approximants

Author(s)

M. Krajčí, J. Hafner

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.

Organisation(s)

Computational Materials Physics

External organisation(s)

Slovenian Academy of Sciences and Arts

Pages

269-274

No. of pages

DOI

https://doi.org/10.1007/978-94-007-6431-6_36

Publication date

2013

Austrian Fields of Science 2012

103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics

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