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Description:

Quasicrystals and a1/1 approximant crystals (ACs) have an unique complexunusual structure with many crystallographically non-equivalent sites. In order to apply utilize this characteristic potential to feature for catalysts, we investigated performed experiments catalytic properties of Pd-containing Tsai-type 1/1 ACs, i.e., Al-Pd-Sc and Ga-Pd-Sc, in the acetylene hydrogenation reaction and also performed Ddensity Ffunctional Ttheory calculations of adsorption energies of reactants and productson the catalytic properties of Al-Pd-Sc and Ga-Pd-Sc Tsai-type 1/1 approximant crystals in the acetylene hydrogenation reaction. The catalytic properties of these samplesare found to significantly depend on the kind of the semimetal changed by element such as Al and Ga,al substitution where and the Al-Pd-Sc 1/1 AC shows higher catalytic activity and selectivity. The adsorption energy of reactant acetylene is smaller in the Al-Pd-Sc 1/1 AC whereas and the amount that of product ethylene are were comparable for both ACssamples. Therefore, the adsorption rate of reactants is can be increased while the desorption rate of products remains almost the same can be maintained in the Al-Pd-Sc 1/1 AC. Furthermore, the adsorption energies are found to differ significantly from site to site, implying suggesting a superior potential that it is possible to design active sites using non-equivalent crystallographic sites of in 1/1 ACs for designation of active sites using many non-equivalent crystallographic sites for high catalytic performanceapproximant crystals.

Rights:

• In Copyright
  

Keyword: catalyst, approximant crystals, acetylene hydrogenation, density functional theory

Date published: 2023-10-01

Publisher: Japan Institute of Metals

Journal:

• MATERIALS TRANSACTIONS (ISSN: 13475320) vol. 64 issue. 10 p. 2425-2430 MT-MH2022006

Funding:

• 日本学術振興会 Grants No. JP19H05817
• 日本学術振興会 No. JP19H05818
• 科学技術振興機構（JST） CREST Grant No. JPMJCR22O3

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.2320/matertrans.mt-mh2022006

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Updated at: 2024-09-20 12:30:21 +0900

Published on MDR: 2024-09-20 12:30:21 +0900