Abstract
In this study, we have developed solid-state models of platinum and palladium bimetallic catalysts, Pt3Pd2 and Pt2Pd3, which are rapidly thermally annealed at 800 °C. These models were constructed by determining all the unique atomic configurations in a 2 × 2 × 1 supercell, using the program Site-Occupation Disorder (SOD), and optimized with the General Utility Lattice Program (GULP) using Sutton-Chen interatomic potentials. Each catalyst had 101 unique bulk models that were developed into surface models, which were constructed using the two-region surface technique before the surface energies were determined. The planes and compositions with lowest surface energies were chosen as the representative models for the surface structure of the bimetallic catalysts. These representative models will now be used in a computational study of the HyS process for the production of hydrogen.
| Original language | English |
|---|---|
| Pages (from-to) | 36-41 |
| Number of pages | 6 |
| Journal | South African Journal of Chemistry |
| Volume | 74 |
| DOIs | |
| Publication status | Published - 2021 |
Bibliographical note
Funding Information:We thank the UK Economic and Social Research Council (ESRC Grant ES/N013867/1) and the National Research Founda- tion of South Africa for a UK/SA PhD exchange grant under the Newton Programme. We further acknowledge the UK Engineering & Physical Sciences Research Council (EPSRC Grants EP/K016288/1 and EP/K009567/2) for funding. This work was performed using the computational facilities of the Advanced Research Computing @ Cardiff (ARCCA) Division, Cardiff University, and the Supercomputing Facilities at Cardiff University operated by ARCCA on behalf of the HPC Wales and Supercomputing Wales (SCW) projects. We acknowledge the support of SCW, which is part-funded by the European Regional Development Fund (ERDF) via the Welsh Government. The authors also acknowledge the use of the resources of the Centre for High-Performance Computing (CHPC) of South Africa in the completion of this work. D.S.-C. is grateful to the Department of Science and Technology (DST) and the National Research Foundation (NRF) of South Africa for the provision of a Postdoctoral Fellowship for Early Career Researchers from the United Kingdom. All data created during this research are openly available from the Cardiff University’s Research Portal http://doi.org/ 10.17035/d.2020.0102731858
Publisher Copyright:
© 2021 South African Chemical Institute.
Funding
We thank the UK Economic and Social Research Council (ESRC Grant ES/N013867/1) and the National Research Founda- tion of South Africa for a UK/SA PhD exchange grant under the Newton Programme. We further acknowledge the UK Engineering & Physical Sciences Research Council (EPSRC Grants EP/K016288/1 and EP/K009567/2) for funding. This work was performed using the computational facilities of the Advanced Research Computing @ Cardiff (ARCCA) Division, Cardiff University, and the Supercomputing Facilities at Cardiff University operated by ARCCA on behalf of the HPC Wales and Supercomputing Wales (SCW) projects. We acknowledge the support of SCW, which is part-funded by the European Regional Development Fund (ERDF) via the Welsh Government. The authors also acknowledge the use of the resources of the Centre for High-Performance Computing (CHPC) of South Africa in the completion of this work. D.S.-C. is grateful to the Department of Science and Technology (DST) and the National Research Foundation (NRF) of South Africa for the provision of a Postdoctoral Fellowship for Early Career Researchers from the United Kingdom. All data created during this research are openly available from the Cardiff University’s Research Portal http://doi.org/ 10.17035/d.2020.0102731858
Keywords
- Catalyst
- HyS process
- Palladium
- Platinum
- Site-occupation disorder
- Solid-state