# Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals

https://mdr.nims.go.jp/datasets/90852739-bbc6-4e25-b22c-ac0d1a807f78

## File

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## Id

90852739-bbc6-4e25-b22c-ac0d1a807f78

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-09T07:44:35.526167Z

## Updated at

2024-09-20T03:30:21.543112Z

## Published at

2024-09-20T03:30:21.986218Z

## Doi



## First published url

https://doi.org/10.2320/matertrans.mt-mh2022006

## Date published

2023-10-01

## Recorded date published

2023

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Catalytic Properties and Their Relation with Adsorption Energies Calculated
    by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
  title_type: original
  lang: en

## Description

- 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.
  description_type: abstract
  lang: und

## Creator

- name: Haruka Yoshikawa
  role: author
  organization: National Institute for Materials Science
- name: Farid Labib
  role: author
- name: Ya Xu
  role: author
  orcid: https://orcid.org/0000-0001-9067-5244
  organization: National Institute for Materials Science
- name: Ryuji Tamura
  role: author

## Contact agent



## Publisher

organization: Japan Institute of Metals

## Managing organization



## Keyword

- subject: catalyst
  schema: not_defined
- subject: approximant crystals
  schema: not_defined
- subject: acetylene hydrogenation
  schema: not_defined
- subject: density functional theory
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

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## Embargo



## Journal

- title: MATERIALS TRANSACTIONS
  issn: '13475320'
  volume: '64'
  issue: '10'
  start_page: 2425
  end_page: 2430
  article_number: MT-MH2022006

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## Funding

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

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## Fileset

- id: 8a051411-1708-4947-b1fb-d2d522a4023a
  filename: 64_MT-MH2022006.pdf
  content_type: application/pdf
  size: 2368349
  md5: 32961f11d10f4e813d20c7928f20bed6

## Thumbnail

fileset_id: 8a051411-1708-4947-b1fb-d2d522a4023a
filename: 64_MT-MH2022006.pdf