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https://scholarbank.nus.edu.sg/handle/10635/15871
DC Field | Value | |
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dc.title | First principles study of benzene adsorption on transition metal surfaces | |
dc.contributor.author | HONG WON KEON | |
dc.date.accessioned | 2010-04-08T10:58:19Z | |
dc.date.available | 2010-04-08T10:58:19Z | |
dc.date.issued | 2009-04-04 | |
dc.identifier.citation | HONG WON KEON (2009-04-04). First principles study of benzene adsorption on transition metal surfaces. ScholarBank@NUS Repository. | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/15871 | |
dc.description.abstract | In this work, state-of-the-art molecular modeling is used to systematically study this process. First, numerically converged low coverage adsorption energies of -107 kJ/mol for the bridge site and -71 kJ/mol for the hollow site of the Pt(111) surface were calculated at the Density Functional Theory-Perdew Burke Enzerhoff (DFT-PBE) level of theory. Second, the accuracy of the DFT-PBE description of the electronic interaction between benzene and Pt was investigated. Though the DFT-PBE theory accurately describes the electronic structure of the Pt(111) surface and the HOMO of benzene, it significantly underestimates the stability of the LUMO of benzene. As a result, DFT-PBE significantly underestimates the effect of back-donation on the adsorption energy. Correlated wave-function-based methods such as MP2 and CCSD(T) indeed predict a 50 to 60 kJ/mol stronger adsorption of benzene at the hollow site of a small Pt3 cluster. | |
dc.language.iso | en | |
dc.subject | Molecular modeling, heterogeneous catalysis, density functional theory, benzene, Pt, chemisorption | |
dc.type | Thesis | |
dc.contributor.department | CHEMICAL & BIOMOLECULAR ENGINEERING | |
dc.contributor.supervisor | SAEYS, MARK | |
dc.description.degree | Master's | |
dc.description.degreeconferred | MASTER OF ENGINEERING | |
dc.identifier.isiut | NOT_IN_WOS | |
Appears in Collections: | Master's Theses (Open) |
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File | Description | Size | Format | Access Settings | Version | |
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MENG_HT040628Y_HONGWonKeon.pdf | 2.16 MB | Adobe PDF | OPEN | None | View/Download |
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