Cardiff University
Browse

Pd nanoclusters on silica

Download (300 kB)
dataset
posted on 2025-01-13, 16:02 authored by David WillockDavid Willock

Pd/silica is a supported metal catalyst used in a variety of heterogeneous catalysis reactions. In particular in the oxidation of unspent fuel in the exhausts treatment units of combustion engines. In the paper "Computational investigation of silica-supported Pdn and Pdn(xO) nanoclusters" we report on DFT calculations considering the interaction of Pd nanoclusters with a silica support. The paper uses the calculated energies and atomic charges to discuss the importance of the hydroxylated silica surfaces in providing an anchoring point for Pd particles. We also consider the effect of the oxidation of the metal particle on the surface/particle interactions. These results help explain the role of the calcination steps used in catalyst preparation and give new insights into the origin of thermal stability for these catalysts.

The structures reported in the paper are held here as a Linux tar file which contains the structures of Pd/silica nanoparticles optimised using the CASTEP program and labelled according to their position in the figures used in the paper. The structures are stored using the CASTEP "cell" format and can be visualised using molecular graphics packages such as ASE gui, VESTA or Materials Studio.


Funding

Cardiff University

EPSRC EP/R029431

EPSRC EP/P020194

History

Data file formats

.cell

Specialist software required to view data files

Linux

Language(s) in dataset

  • English-Great Britain (EN-GB)

Research Institute / Centre linked to data generation

  • CCI: Cardiff Catalysis Institute

Data-collection start date

2023-01-01

Data-collection end date

2024-10-01

Usage metrics

    School of Chemistry

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC