liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Quantum Chemical Investigations of Phenol and Larger Aromatic Molecules on TiO2 Surface
Linköping University, The Department of Physics, Chemistry and Biology.
2004 (English)Independent thesis Basic level (professional degree)Student thesis
Abstract [en]

Adsorption of organic molecules at a surface of titanium dioxide (101) anatase is studied using quantum-chemical density functional theory. Anatase can be used in solar cells. For the clean anatase surface the band gap is so large that only UV-light can excite electrons. Different groups with conjugated systems are attached to obtain a more suitable band gap.

Phenol was attached in different positions to a cluster of anatase and geometry optimized using the B3LYP-functional. The geometry that was energetically most favorable was used to put in phenylmethanol, phenylethanol, naphthol, 2-phenanthrol, 1-pyrol and 2-perylol. To give a more realistic model of phenol at anatase, a study of a two- dimensional periodic anatase surface was also made.

Molecular orbitals were calculated to study the overlap between HOMO and LUMO orbitals. The calculation shows that phenol will remain as a molecule and will not dissociate. The band gap gets smaller when molecules are attached at the cluster and with 2-perylol it reaches the energy of visible light.

The molecular orbitals for HOMO, LUMO and LUMO of the adsorbed molecule were investigated. HOMO was localized at the molecule, LUMO at the cluster and LUMO of the adsorbed molecule move closer to the energy of LUMO when the number of rings increases.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi , 2004.
Keyword [en]
Physical chemistry, Adsorption geometries, Anatase, Band gap, Phenol, Solar cells, TiO2
Keyword [sv]
Fysikalisk kemi
National Category
Physical Chemistry
URN: urn:nbn:se:liu:diva-2715ISRN: LITH-IFM-EX--04/1317--SEOAI: diva2:20056
Available from: 2005-01-27 Created: 2005-01-27

Open Access in DiVA

fulltext(878 kB)878 downloads
File information
File name FULLTEXT01.pdfFile size 878 kBChecksum SHA-1
Type fulltextMimetype application/pdf

By organisation
The Department of Physics, Chemistry and Biology
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
Total: 878 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 398 hits
ReferencesLink to record
Permanent link

Direct link