Yadav, Bimlesh Kumar (2022) Quantum chemical study of O₂ adsorption on Pt(533) & Pt(553) step surfaces. Masters thesis, Indian Institute of Science Education and Research Kolkata.
![[img]](http://eprints.iiserkol.ac.in/style/images/fileicons/text.png) |
Text (MS dissertation of Bimlesh Kumar Yadav (17MS217))
17MS217_Thesis_file.pdf - Submitted Version Restricted to Repository staff only Download (2MB) |
Abstract
Reactions on stepped surfaces are relevant to heterogeneous catalysis. A reaction often occurs at the edges of nanoparticles where the edges resemble steps on single crystal-stepped surfaces. We report on density functional theory (DFT)- GGA (generalized gradient approximation) computed adsorption energetics of oxygen on stepped Pt surfaces in the low coverage limit. We have done the energetics of adsorption of O₂ on the stepped Pt(533), and Pt(553) surfaces. We have reported the adsorption energy and adsorption sites of O₂ adsorption for both surfaces. We have studied the alignment effect of O₂ adsorption on the stepped Pt(533) surface and also plotted the potential energy surface curve for one of the most stable adsorption sites of Pt(533) using spline fitting.
| Item Type: | Thesis (Masters) |
|---|---|
| Additional Information: | Supervisor: Prof. Ashwani Kumar Tiwari |
| Uncontrolled Keywords: | Heterogeneous Catalysis; Oxygen Adsorption; Pt Surfaces; Stepped Surfaces |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Department of Chemical Sciences |
| Depositing User: | IISER Kolkata Librarian |
| Date Deposited: | 10 Nov 2023 09:48 |
| Last Modified: | 10 Nov 2023 09:48 |
| URI: | http://eprints.iiserkol.ac.in/id/eprint/1447 |
Actions (login required)
 |
View Item |
