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Showing 1 to 1 of 1 for “"rutile semi-infinite surface"”.
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Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects
… initial H2 desorption from nanoclusters and semi-infinite stepped surfaces with and without transition-metal “catalyst” dopants (Ti or Fe). The large 450-atom supercell of the (110)x(1 ̅10) single stepped terrace permits the study of the effects of catalytic dopant with 10 unique dopant sites …