# Effects of elemental substitution on catalytic properties of Tsai-type 1/1 quasicrystal approximants for acetylene hydrogenation

https://mdr.nims.go.jp/datasets/8941040c-960b-40a6-9918-78ebc66a32c3

## File

- [Appl. Catal. O Open-219-2026-207117.pdf](https://mdr.nims.go.jp/filesets/fb37fb45-ab8a-4989-9230-07d58f03d856/download) ([Detail](https://mdr.nims.go.jp/filesets/fb37fb45-ab8a-4989-9230-07d58f03d856.md))

## Id

8941040c-960b-40a6-9918-78ebc66a32c3

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-10-06T00:24:06.827497Z

## Updated at

2026-10-06T01:28:37.002220Z

## Published at

2026-10-06T03:24:14.568474Z

## Doi



## First published url

https://doi.org/10.1016/j.apcato.2026.207117

## Date published

2026-09-11

## Recorded date published

2026-10

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Effects of elemental substitution on catalytic properties of Tsai-type 1/1
    quasicrystal approximants for acetylene hydrogenation
  title_type: original
  lang: en

## Description

- description: Quasicrystals (QCs) and their approximant crystals (ACs) have many
    nonequivalent sites that can be controlled by elemental substitution and composition
    variation of the alloy system. This structural control at the crystallographic
    site level enables the design of material functions. QCs and ACs are expected
    to be applied as catalysts, with their catalytic properties depending on the local
    surface structure. Previously, we reported the excellent catalytic properties
    of Al-Pd-Sc Tsai-type 1/1 AC. In this study, we systematically investigated the
    effects of elemental substitution in various ternary Tsai-type 1/1 ACs—(Al,Ga,In)-(Pd,Pt)-(Sc,Tb,Dy,Ho)—on
    their catalytic behavior in acetylene hydrogenation. Substituting Ga or In with
    Al most effectively enhanced catalytic activity, whereas substitution among rare-earth
    elements had only a minor influence. Among all examined compositions, Al–Pd–Sc
    exhibited the highest activity, and all ACs showed high ethylene selectivity (>90%).
    Hard X-ray photoelectron spectroscopy and density functional theory (DFT) calculations
    were employed to elucidate the origin of these effects. The Pd 3d binding energy
    in Al–Pd–Sc shifted to higher values upon replacing Ga with Al, indicating that
    the electronic state of Pd can be tuned through elemental substitution and compositional
    control. DFT analysis further revealed that three types of nonequivalent sites
    contribute significantly to the reaction. These findings demonstrate that both
    the electronic structure and geometric configuration of active sites in Tsai-type
    ACs can be modulated through elemental substitution, highlighting the potential
    of ACs as structurally designable catalysts.
  description_type: abstract
  lang: und

## Creator

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

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Acetylene hydrogenation
  schema: not_defined
- subject: Quasicrystal approximant
  schema: not_defined
- subject: Hard X-ray electron spectroscopy
  schema: not_defined
- subject: Density functional theory
  schema: not_defined
- subject: Catalytic activity
  schema: not_defined
- subject: Non-equivalent crystallographic site
  schema: not_defined
- subject: Adsorption energy
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/
  date_licensed: 2026-09-11

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: 'Applied Catalysis O: Open'
  issn: '29506484'
  volume: '219'
  article_number: '207117'

## Conference



## Related item



## Funding

- identifier: JPMJCR22O3
  funder_name: Advanced Technologies for Carbon-Neutral
- funder_name: Japan Science and Technology Agency
- identifier: JP22H01804
  funder_name: Japan Society for the Promotion of Science
- identifier: JP19H05818
  funder_name: Japan Society for the Promotion of Science
- identifier: JP19H05817
  funder_name: Japan Society for the Promotion of Science
- identifier: JP23K23072
  funder_name: Japan Society for the Promotion of Science

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## Fileset

- id: fb37fb45-ab8a-4989-9230-07d58f03d856
  filename: Appl. Catal. O Open-219-2026-207117.pdf
  content_type: application/pdf
  size: 7960752
  md5: aff888a04bd84fa1f472da9e9ad00343

## Thumbnail

fileset_id: fb37fb45-ab8a-4989-9230-07d58f03d856
filename: Appl. Catal. O Open-219-2026-207117.pdf