uu.seUppsala universitets publikationer
Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Bimetallic dimers adsorbed on a defect-free MgO(001) surface: bonding, structure and reactivity
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
2015 (Engelska)Ingår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 17, nr 15, s. 9666-9679Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

A large number of computational studies have been devoted to the investigation of monometallic clusters supported by MgO. However, in practice, catalysis shows that multicomponent catalytic systems often win in catalytic performance over single component systems. In this study, the geometrical and electronic structure, stability and chemisorption properties of M1M2 metal dimers (M1, M2 = Ru, Rh, Pd, Ir, Pt) supported by defect free MgO(001) have been investigated in the framework of density functional theory. The oxygen sites of MgO(001) are the preferred adsorption sites for all the studied clusters, the majority of them adsorbing parallel to the surface with metal atoms attached to two surface oxygen atoms. The energetics of M1M2 + MgO(001) formation shows that the adsorption complexes are stable and benefit from metal-oxygen and metal-metal interaction. The chemisorption properties of Pd and Pt atoms in PdM2 and PtM2 dimers are studied using CO as a probe molecule. A linear relationship between the CO chemisorption and the d-band center position of the reacting atom in the dimer is observed, extending the d-band center model to the case of highly under-coordinated metal atoms supported by a non-conductive material.

Ort, förlag, år, upplaga, sidor
2015. Vol. 17, nr 15, s. 9666-9679
Nationell ämneskategori
Astronomi, astrofysik och kosmologi Fysikalisk kemi
Identifikatorer
URN: urn:nbn:se:uu:diva-252265DOI: 10.1039/c4cp05723fISI: 000352270700010PubMedID: 25660349OAI: oai:DiVA.org:uu-252265DiVA, id: diva2:809763
Tillgänglig från: 2015-05-05 Skapad: 2015-05-04 Senast uppdaterad: 2017-12-04Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextPubMed

Personposter BETA

Skorodumova, Natalia V.

Sök vidare i DiVA

Av författaren/redaktören
Skorodumova, Natalia V.
Av organisationen
Materialteori
I samma tidskrift
Physical Chemistry, Chemical Physics - PCCP
Astronomi, astrofysik och kosmologiFysikalisk kemi

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetricpoäng

doi
pubmed
urn-nbn
Totalt: 773 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf