Computational exploration of alloy- and defect engineering in rational design of electrocatalysts
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Hanqing Yin Thesis
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Available under License Creative Commons Attribution Non-commercial No Derivatives 4.0. |
Description
This PhD program is a comprehensive exploration of utilizing alloy- and defect engineering in rational catalyst design. Based on density functional theory (DFT) simulations, this study proposed several practical and economical electrocatalysts with excellent theoretical performance for dinitrogen reduction (N2RR), nitrate reduction (NO3RR) and hydrogen evolution (HER), etc. The outputs in this project can serve as novel strategies towards highly efficient electrocatalysis process and provide conceptual insights for engineering practice.
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| ID Code: | 249436 |
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| Item Type: | QUT Thesis (PhD by Publication) |
| Supervisor: | Du, Aijun, Golberg, Dmitri, & Bell, Stuart |
| Additional Information: | FORM-FST-720 |
| Keywords: | Density Functional Theory, Alloy Engineering, Defect Engineering, Nitrogen Reduction, Computational Electrocatalysis |
| DOI: | 10.5204/thesis.eprints.249436 |
| Divisions: | Current > QUT Faculties and Divisions > Faculty of Science Current > Schools > School of Chemistry & Physics |
| Institution: | Queensland University of Technology |
| Deposited On: | 26 Jul 2024 00:49 |
| Last Modified: | 08 Aug 2024 06:39 |
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