# Catalytic Synergy between Pd Nanoclusters and Ligand-Functionalized Layered Silicates for Improved Formic Acid Dehydrogenation

https://mdr.nims.go.jp/datasets/3b73031e-e7ae-4bb3-b175-257b84952c62

## File

- [24_ACSAMI_64736_MDR.docx](https://mdr.nims.go.jp/filesets/cd196718-8d69-460b-945a-6048e6d43455/download) ([Detail](https://mdr.nims.go.jp/filesets/cd196718-8d69-460b-945a-6048e6d43455.md))

## Id

3b73031e-e7ae-4bb3-b175-257b84952c62

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-12-04T07:48:18.551394Z

## Updated at

2025-11-17T23:30:21.116119Z

## Published at

2025-11-17T23:22:57.902318Z

## Doi

https://doi.org/10.48505/nims.5096

## First published url

https://doi.org/10.1021/acsami.4c13770

## Date published

2024-11-27

## Recorded date published

2024-11-27

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Catalytic Synergy between Pd Nanoclusters and Ligand-Functionalized Layered
    Silicates for Improved Formic Acid Dehydrogenation
  title_type: original
  lang: en

## Description

- description: "The synthesis and stabilization of Pd nanoclusters on a support, as
    well as simultaneously achieving optimal catalytic activity, remain challenging
    tasks. Functionalizing the support surface with specific ligands offers a promising
    solution, but it often requires carefully balancing trade-offs between reaction
    yield and catalyst stability. Here, we used two different ligands (propylamine
    and propylthiol) to functionalize the layered silicate’s interlayer surface for
    Pd nanocluster synthesis and stabilization. For dehydrogenating formic acid, Pd
    nanoclusters on aminopropyl groups achieved a catalytic activity ~27-fold higher
    than that\r\nof thiopropyl groups at 70 °C. Our density functional calculations
    compared the adsorption energetics and bonding characteristics of single Pd atoms
    and Pd13 nanoclusters on aminoand thio-functionalized silicate surfaces. Pd‒N
    bonds were predicted to be weaker with minimal covalency, while Pd‒S bonds exhibit
    greater covalency due to higher 4d‒3p hybridization, resulting in better stability.
    However, Pd13 clusters undergo a severe structural deformation on thiol-functionalized
    surfaces, resulting in a smaller overall surface area and\r\ndiminished catalytic
    stability."
  description_type: abstract
  lang: und

## Creator

- name: Esmail Doustkhah
  role: author
  orcid: https://orcid.org/0000-0003-1459-1756
- name: Muhammed Yusufoğlu
  role: author
- name: Hamza El-Hosainy
  role: author
  orcid: https://orcid.org/0000-0001-8244-4382
- name: Hamaneh Zarenezhad
  role: author
- name: Yusuke Ide
  role: author
  orcid: https://orcid.org/0000-0002-6901-6954
- name: José Julio Gutiérrez Moreno
  role: author
- name: M. Hussein N. Assadi
  role: author
  orcid: https://orcid.org/0000-0002-1559-3211

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: H2 generation
  schema: not_defined
- subject: " formic acid dehydrogenation"
  schema: not_defined
- subject: dehydrocoupling
  schema: not_defined
- subject: Pd nanoclusters
  schema: not_defined
- subject: single-atom catalyst
  schema: not_defined
- subject: density functional calculations
  schema: not_defined

## Rights

- description: This document is the Accepted Manuscript version of a Published Work
    that appeared in final form in ACS Applied Materials & Interfaces, copyright ©
    2024 American Chemical Society after peer review and technical editing by the
    publisher. To access the final edited and published work see https://doi.org/10.1021/acsami.4c13770.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-11-18
end_date: 2025-11-18

## Journal

- title: ACS Applied Materials & Interfaces
  issn: '19448244'
  volume: '16'
  issue: '47'
  start_page: 64736
  end_page: 64744

## Conference



## Related item



## Funding

- identifier: PCI2023-143426
  funder_name: European Research Council
- identifier: PCI2022-135083-2
  funder_name: Agencia Estatal de Investigaci?n
- identifier: 123N224
  funder_name: T?rkiye Bilimsel ve Teknolojik Arastirma Kurumu
- identifier: 2023-MLALH
  funder_name: Japan Science and Technology Corporation

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



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## Process for specimen treatment



## Computational method



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## Custom property



## Fileset

- id: cd196718-8d69-460b-945a-6048e6d43455
  filename: 24_ACSAMI_64736_MDR.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 16064165
  md5: 4a68cb91c19bee7f4d92958af9c0eb7a

## Thumbnail

fileset_id: cd196718-8d69-460b-945a-6048e6d43455
filename: 24_ACSAMI_64736_MDR.docx