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Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 22Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2009. Vol. 94, no 22
Keyword [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
URN: urn:nbn:se:kth:diva-18488DOI: 10.1063/1.3152250ISI: 000266674300023ScopusID: 2-s2.0-66749086268OAI: diva2:336535
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-14Bibliographically approved

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Ahuja, Rajeev
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