Samli, Alp Eren;
(2025)
High-Throughput Calculation Workflows for Solid State Systems.
Doctoral thesis (Ph.D), UCL (University College London).
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Abstract
The automation of calculations is key for high-throughput computational screening which can accelerate materials discovery and characterisation for a myriad of applications. These include Johnson Matthey’s areas of expertise such as catalysts for exhaust emissions control and hydrogen production via water electrolysis. An introduction to high-throughput computational screening and water electrolysis is provided in Chapter 1 of this thesis as well as a review of recent literature. We have used the AiiDA workflow manager to create material-agnostic workflows for high-throughput CASTEP density functional theory calculations of materials' properties. These workflows can automate various calculations including convergence testing, density of states, band structure, phonon, and defect calculations. In addition to running these calculations, our workflows automate the analysis of these results including the plotting of results. Some of the plots are simulated spectra which cover both electronic and vibrational spectroscopy techniques, and can be compared to experimental spectra to aid the characterisation of new materials. More details can be found in Chapter 3 of this thesis along with other computational methodology used in this work. An overview of the fundamental theory is given in Chapter 2. Chapter 4 contains the results of workflow testing with rutile TiO\textsubscript{2}, a widely studied photocatalyst, as well as Fe for its magnetic properties. In Chapter 5 we discuss our work on CeO\textsubscript{2} and ZrO\textsubscript{2}, two oxides that are used for oxygen storage in catalytic converters. Our work on mixed rutile oxides for water electrolysis is presented in Chapter 6, and Chapter 7 provides the summary and conclusions of the thesis as well as possible directions for future work.
| Type: | Thesis (Doctoral) |
|---|---|
| Qualification: | Ph.D |
| Title: | High-Throughput Calculation Workflows for Solid State Systems |
| Open access status: | An open access version is available from UCL Discovery |
| Language: | English |
| Additional information: | Copyright © The Author 2025. Original content in this thesis is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) Licence (https://creativecommons.org/licenses/by-nc/4.0/). Any third-party copyright material present remains the property of its respective owner(s) and is licensed under its existing terms. Access may initially be restricted at the author’s request. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10204262 |
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