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First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
2009 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, no 19, 8302-8305 p.Article in journal (Refereed) Published
Abstract [en]

The geometric, electronic, and magnetic properties of the FeO monolayer on a Pt(111) surface are investigated by first principles calculations. Generally, antiferromagnetic (AFM) structures are more stable than that of the ferromagnetic one. On the basis of a specific AFM structure, the long puzzling scanning tunneling microscopy (STM) experimental observations can be well explained. In this AFM model, the Fe-O layer distance at the fee region is larger than the hcp region, in contrast to previous theoretical results. The STM images at the field-emission regime are explained by local surface potential.

Place, publisher, year, edition, pages
2009. Vol. 113, no 19, 8302-8305 p.
Keyword [en]
initio molecular-dynamics, scanning-tunneling-microscopy, augmented-wave method, ultrathin films, nickel-oxide, monolayer, pt(111), transition, nial(110), mechanism
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-10324DOI: 10.1021/jp810751jISI: 000265895500048Scopus ID: 2-s2.0-67049171543OAI: oai:DiVA.org:kth-10324DiVA: diva2:214751
Note

QC 20100819. Updated from submitted to published, 20120315. Previous title: First principles study of the geometric and electronic structure of FeO/Pt(111) surface

Available from: 2009-05-06 Created: 2009-05-06 Last updated: 2017-12-13Bibliographically approved
In thesis
1. First Principles Studies on Chemical and Electronic Structures of Adsorbates
Open this publication in new window or tab >>First Principles Studies on Chemical and Electronic Structures of Adsorbates
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
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.

Place, publisher, year, edition, pages
Stockholm: KTH, 2009. xii, 57 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2009:8
National Category
Inorganic Chemistry Other Physics Topics Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-10215 (URN)978-91-7415-278-4 (ISBN)
Public defence
2009-05-06, FA 32 AlbaNova, Roslagsvägen, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20100819Available from: 2009-05-06 Created: 2009-04-14 Last updated: 2011-11-23Bibliographically approved

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Luo, Yi

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