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Interaction of biomolecular systems with titanium-based materials: computational investigations
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
2009 (Engelska)Ingår i: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 123, nr 3-4, s. 299-309Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2009. Vol. 123, nr 3-4, s. 299-309
Nyckelord [en]
Peptides; Titanium dioxide; Adsorption
Nationell ämneskategori
Kemi
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
Anmärkning
QC 20100819Tillgänglig från: 2009-05-06 Skapad: 2009-05-06 Senast uppdaterad: 2017-12-13Bibliografiskt granskad
Ingår i avhandling
1. First Principles Studies on Chemical and Electronic Structures of Adsorbates
Öppna denna publikation i ny flik eller fönster >>First Principles Studies on Chemical and Electronic Structures of Adsorbates
2009 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH, 2009. s. xii, 57
Serie
Trita-BIO-Report, ISSN 1654-2312 ; 2009:8
Nationell ämneskategori
Oorganisk kemi Annan fysik Den kondenserade materiens fysik
Identifikatorer
urn:nbn:se:kth:diva-10215 (URN)978-91-7415-278-4 (ISBN)
Disputation
2009-05-06, FA 32 AlbaNova, Roslagsvägen, Stockholm, 10:00 (Engelska)
Opponent
Handledare
Anmärkning
QC 20100819Tillgänglig från: 2009-05-06 Skapad: 2009-04-14 Senast uppdaterad: 2011-11-23Bibliografiskt granskad

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Förlagets fulltextScopushttp://www.springerlink.com/content/m15w7207p503ukp1/

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Zhang, Wenhua
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Totalt: 62 träffar
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