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First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).ORCID-id: 0000-0003-0007-0394
2009 (Engelska)Ingår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, nr 19, s. 8302-8305Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2009. Vol. 113, nr 19, s. 8302-8305
Nyckelord [en]
initio molecular-dynamics, scanning-tunneling-microscopy, augmented-wave method, ultrathin films, nickel-oxide, monolayer, pt(111), transition, nial(110), mechanism
Nationell ämneskategori
Kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-10324DOI: 10.1021/jp810751jISI: 000265895500048Scopus ID: 2-s2.0-67049171543OAI: oai:DiVA.org:kth-10324DiVA, id: diva2:214751
Anmärkning

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

Tillgänglig 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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Luo, Yi

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Zhang, WenhuaLi, ZhenyuLuo, Yi
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The Journal of Physical Chemistry C
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Totalt: 113 träffar
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