Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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
Role of catalysts in dehydrogenation of MgH2 nanoclusters
Department of Physics, Condensed Matter Theory Group, Uppsala University.
Department of Physics, Condensed Matter Theory Group, Uppsala University.
Department of Physics, Virginia Commonwealth University, Richmond.
Visa övriga samt affilieringar
2008 (Engelska)Ingår i: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 105, nr 24Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

A fundamental understanding of the role of catalysts in dehydrogenation of MgH2 nanoclusters is provided by carrying out first-principles calculations based on density functional theory. It is shown that the transition metal atoms Ti, V, Fe, and Ni not only lower desorption energies significantly but also continue to attract at least four hydrogen atoms even when the total hydrogen content of the cluster decreases. In particular, Fe is found to migrate from the surface sites to the interior sites during the dehydrogenation process, releasing more hydrogen as it diffuses. This diffusion mechanism may account for the fact that a small amount of catalysts is sufficient to improve the kinetics of MgH2, which is essential for the use of this material for hydrogen storage in fuel-cell applications

Ort, förlag, år, upplaga, sidor
2008. Vol. 105, nr 24
Identifikatorer
URN: urn:nbn:se:ltu:diva-7569DOI: 10.1073/pnas.0711743105Lokalt ID: 5f3b6e07-a55e-41cf-aa6d-480ff6955afeOAI: oai:DiVA.org:ltu-7569DiVA, id: diva2:980459
Anmärkning
Upprättat; 2008; 20130301 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltext

Personposter BETA

Larsson, Andreas

Sök vidare i DiVA

Av författaren/redaktören
Larsson, Andreas
I samma tidskrift
Proceedings of the National Academy of Sciences of the United States of America

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 6 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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