Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/15871
Title: First principles study of benzene adsorption on transition metal surfaces
Authors: HONG WON KEON
Keywords: Molecular modeling, heterogeneous catalysis, density functional theory, benzene, Pt, chemisorption
Issue Date: 4-Apr-2009
Source: HONG WON KEON (2009-04-04). First principles study of benzene adsorption on transition metal surfaces. ScholarBank@NUS Repository.
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.
URI: http://scholarbank.nus.edu.sg/handle/10635/15871
Appears in Collections:Master's Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
MENG_HT040628Y_HONGWonKeon.pdf2.16 MBAdobe PDF

OPEN

NoneView/Download

Page view(s)

316
checked on Dec 2, 2017

Download(s)

311
checked on Dec 2, 2017

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.