Authors: M Abdellaoui O Mounkachi A El Kenz M Loulidi A Benyoussef E K Hlil
Publish Date: 2012/04/25
Volume: 25, Issue: 6, Pages: 2025-2031
Abstract
Electronic structure of ZnOH i ZnMgOH i ZnAlOH i and ZnAlMgOH i materials with hydrogen in interstitial sites are calculated versus Mg and Al doping content by using the Korringa–Kohn–Rostoker KKR method combined with Coherent Potential Approximation CPA Formation energy and decomposition temperature are evaluated as well and discussed in terms of the stability and hydrogen storage capacity of ZnMgO In addition detailed information about total and partial density of states DOS are highlighted and hybridization between atoms in ZnOH i ZnMgOH i and ZnAlMgOH i is investigated Here the reduction of ZnOH i and ZnAlOH i stability by the alloying of Mg element is asserted by the electronic structure analysis
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