First principles investigations on transition metal based electrocatalysts for efficient clean energy conversion
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Gurpreet Kour Thesis
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Available under License Creative Commons Attribution Non-commercial No Derivatives 4.0. |
Description
This dissertation relates to the application of density functional theory to the design of novel nanoelectrocatalysts for various electrochemical reduction reactions such as carbon dioxide reduction reactions, carbon monoxide reduction reactions and nitrogen reduction reactions. Many electrocatalysts with high activity, excellent selectivity and stability were designed and engineered using first principle calculations. These findings could potentially guide the experimentalists for creating clean and sustainable energy resources.
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| ID Code: | 232798 |
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| Item Type: | QUT Thesis (PhD by Publication) |
| Supervisor: | Du, Aijun & Motta, Nunzio |
| Keywords: | Density Functional Theory, Electrocatalysis, Electrochemical Reduction Reactions, CO2 Reduction Reaction, Nitrogen Reduction Reaction, Single Atom Catalysis |
| DOI: | 10.5204/thesis.eprints.232798 |
| Divisions: | Current > QUT Faculties and Divisions > Faculty of Science Current > Schools > School of Chemistry & Physics |
| Institution: | Queensland University of Technology |
| Deposited On: | 05 Aug 2022 03:22 |
| Last Modified: | 05 Aug 2022 03:22 |
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