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Hydrogen storage behavior in C15 Laves phase compound TiCr2 by first principles
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2009 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 105, no 4Article in journal (Refereed) Published
Abstract [en]

Hydrogen storage in TiCr2 alloy of AB(2) type with C15 Laves phase structure has been studied using density functional theory and plane-wave pseudopotential technique. The H atom interacts stronger with Cr atoms than with Ti and tends to occupy the g (2A2B) site due to the largest interstitial space. The g sites together with e (1A3B) sites form a three-dimensional clathratelike network, providing a diffusion pathway for H atoms, and the energy barriers for the H diffusion along these paths were computed. Interaction between two interstitial H atoms inside the TiCr2 lattice can be considered as a screened Coulomb repulsion, which seems to control the maximum hydrogen content in the metal hydrides. The absorption energies and electronic structures of metal hydrides TiCr2Hx with x=0.5-12 have been computed, and the theoretical maximum hydrogen storage capacity (between 2.6 and 3.8 wt %) agrees with experiments. The effects of the lattice expansion due to hydrogen absorption of different amounts have also been investigated.

Place, publisher, year, edition, pages
2009. Vol. 105, no 4
Keyword [en]
ab initio calculations, density functional theory, diffusion, electronic structure, hydrogen storage, interstitials, pseudopotential, methods, titanium compounds, mh rechargeable batteries, crystal-structure, electronic-structure, electrochemical properties, thermodynamic properties, intermetallic, compounds, mathematical-models, annealing treatment, population, analysis, hydride electrodes
URN: urn:nbn:se:kth:diva-18213DOI: 10.1063/1.3081636ISI: 000263803300042ScopusID: 2-s2.0-61449202924OAI: diva2:336259
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-31Bibliographically approved

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Johansson, Börje
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Applied Material Physics
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