Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Interaction of biomolecular systems with titanium-based materials: computational investigations
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
2009 (engelsk)Inngår i: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 123, nr 3-4, s. 299-309Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Ab initio calculations and molecular dynamics simulations were performed to investigate the adsorption mode of various oligopeptides on titanium dioxide surfaces and to characterize their conformational behavior upon adsorption. The models were progressively improved obtaining a description compatible with the experimental observations.

sted, utgiver, år, opplag, sider
2009. Vol. 123, nr 3-4, s. 299-309
Emneord [en]
Peptides; Titanium dioxide; Adsorption
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-10326DOI: 10.1007/s00214-009-0513-4ISI: 000266928400014Scopus ID: 2-s2.0-67449127109OAI: oai:DiVA.org:kth-10326DiVA, id: diva2:214762
Merknad
QC 20100819Tilgjengelig fra: 2009-05-06 Laget: 2009-05-06 Sist oppdatert: 2017-12-13bibliografisk kontrollert
Inngår i avhandling
1. First Principles Studies on Chemical and Electronic Structures of Adsorbates
Åpne denne publikasjonen i ny fane eller vindu >>First Principles Studies on Chemical and Electronic Structures of Adsorbates
2009 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

In this thesis, we focus on theoretical study of adsorbates on metal and oxide surfaces that are important for surface chemistry and catalysis. Based on first principles calculations, the adsorption ofCO, NO, NO2, C4H6S2, C22H27SH and other molecules or radicals on nobel metal surfaces (gold and silver) are investigated. Also, NO oxidation on oxygen pre-covered Au(111)surface and CO oxidation on water-oxygen covered Au(111)surface aretheoretically studied. A new mechanism of water-enhanced COoxidation is proposed. As for oxide surfaces, we first investigatethe geometric, electronic and magnetic structures of FeO ultrathin film on Pt(111) surface. The experimentally observed scanning tunneling microscopy images are well reproduced for the first timewith our model. The adsorption and dissociation of water on rutileTiO2(110) surface are investigated by quantum molecular dynamics.By theoretical X-ray photoemission spectroscopy (XPS) calculations,the surface species are properly assigned. The same strategy has applied to the study of the phase transition of water covered reconstructed anatase TiO2(001) surface, from which two different phases are theoretically identified. The structure of graphene oxideis also studied by comparing experimental and theoretical XPS spectra. Based on the novel structures identified, a new cutmechanism of graphene oxide is proposed.

sted, utgiver, år, opplag, sider
Stockholm: KTH, 2009. s. xii, 57
Serie
Trita-BIO-Report, ISSN 1654-2312 ; 2009:8
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-10215 (URN)978-91-7415-278-4 (ISBN)
Disputas
2009-05-06, FA 32 AlbaNova, Roslagsvägen, Stockholm, 10:00 (engelsk)
Opponent
Veileder
Merknad
QC 20100819Tilgjengelig fra: 2009-05-06 Laget: 2009-04-14 Sist oppdatert: 2011-11-23bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopushttp://www.springerlink.com/content/m15w7207p503ukp1/

Søk i DiVA

Av forfatter/redaktør
Zhang, Wenhua
Av organisasjonen
I samme tidsskrift
Theoretical Chemistry accounts

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 62 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf