Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Band structure calculations of Pt and Pt3Ti
1996 (English)In: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 54, no 4, p. 392-396Article in journal (Refereed) Published
Abstract [en]

Linearized Augmented Plane Wave (LAPW) calculations of the Pt and Pt3Ti bulk electron structures are presented. We emphasis on hybridization, charge transfer effects and the impact on chemisorption properties Densities of States (DOS) and novel band-structures are also provided. The delocalized character of free electron states documents itself by sp-orbitals largely unaffected by alloy formation i.e. the Pt and Ti projected sp-densities are similar and also akin to the distribution of sp-states for pure platinum. The strong Pt-Ti interaction comes from d and f orbitals with a significantly lowered Pt d center-of-mass for the alloy and an intense Ti d structure above the Fermi level. The f-projected density of states gives two narrow peaks: a Ti peak below the Fermi level and an unoccupied Pt peak near Ef. Together the d and f interactions result in a much lowered DOS(Ef). Our results are of direct relevance for adsorption systems modelling titania supported platinum, a well known catalyst for CO hydrogenation. The ordered alloy, Pt3Ti, forms in the industrial catalyst under reducing conditions at elevated temperatures, a phenomenon related to the Strong Metal Support Interaction (SMSI) effect in catalysis, and much work has addressed special adsorption sites for enhanced methanation rates.

Place, publisher, year, edition, pages
1996. Vol. 54, no 4, p. 392-396
National Category
Other Physics Topics
Research subject
Fysik
Identifiers
URN: urn:nbn:se:ltu:diva-4515DOI: 10.1088/0031-8949/54/4/017ISI: A1996VK67600017Scopus ID: 2-s2.0-6244261673Local ID: 274de320-3947-11dd-8721-000ea68e967bOAI: oai:DiVA.org:ltu-4515DiVA, id: diva2:977389
Note
Upprättat; 1996; 20080613 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2023-05-08Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Paul, Jan

Search in DiVA

By author/editor
Paul, Jan
In the same journal
Physica Scripta
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 82 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf