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H-2 Desorption from MgH2 Surfaces with Steps and Catalyst-Dopants

TitleH-2 Desorption from MgH2 Surfaces with Steps and Catalyst-Dopants
Publication TypeJournal Article
Year of Publication2014
AuthorsReich, JM, Wang, LL, Johnson, DD
JournalJournal of Physical Chemistry C
Date Published04
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000334258600012
Keywordsab-initio, alloys, dehydrogenation, hydrogen-storage, initio molecular-dynamics, magnesium hydride, metals, sorption, total-energy calculations, wave basis-set

s transition to the lowest-energy magnetic state at each image along the band. We identify a dopant-related surface-desorption mechanism that reloads via bulk H diffusion. While reproducing the observed bulk enthalpy of desorption, we find a decrease of 0.24 eV (a 14% reduction) in the activation energy on doped stepped surface; together with a 22% reduction on a doped flat surface, this brackets the assessed 18% reduction in kinetic barrier for ball-milled MgH2 samples with low concentration of Ti from experiment.

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Complex Hydrides