Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
2009 (engelsk)Inngår i: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, nr 22Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We present ab initio molecular dynamics calculations based on density functional theory to study the hydrogen-deuterium exchange in bulk and nanoclusters of MgH2. Our calculations reveal the important role of catalysts to diffuse the hydrogen at low temperatures and increase the diffusion rate. We determine the diffusion constants, < D > of deuterium, and show the single hydrogen-deuterium exchange in bulk and nanocluster of MgH2. Our calculated value of diffusion constant of deuterium in bulk MgH2 is in excellent agreement with the experimental value. Furthermore, we show the edge site importance of catalysts in the fast diffusion of hydrogen.

sted, utgiver, år, opplag, sider
2009. Vol. 94, nr 22
Emneord [en]
ab initio calculations, catalysis, catalysts, chemical exchanges, density functional theory, diffusion, hydrogen storage, magnesium, compounds, molecular dynamics method, nanostructured materials, augmented-wave method, magnesium hydride, storage, sorption, metals, systems, alloys, gas
Identifikatorer
URN: urn:nbn:se:kth:diva-18488DOI: 10.1063/1.3152250ISI: 000266674300023Scopus ID: 2-s2.0-66749086268OAI: oai:DiVA.org:kth-18488DiVA, id: diva2:336535
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Søk i DiVA

Av forfatter/redaktør
Ahuja, Rajeev
Av organisasjonen
I samme tidsskrift
Applied Physics Letters

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 27 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf