Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2
نویسندگان
چکیده
منابع مشابه
H2 Desorption from MgH2 Surfaces with Steps and Catalyst-Dopants
Light-metal hydrides, like MgH2, remain under scrutiny as prototypes for reversible H-storage materials. For MgH2, we assess hydrogen desorption/adsorption properties (enthalpy and kinetic barriers) for stepped, catalyst-doped surfaces occurring, e.g., from ball-milling in real samples. Employing density functional theory and simulated annealing in a slab model, we studied initial H2 desorption...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2012
ISSN: 1932-7447,1932-7455
DOI: 10.1021/jp304059c