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Density functional theory computations have been carried on the hydrogen adsorption mechanism on a Mo 27 S 54 single layer cluster, which has a size (15–20Å) close to that of real catalysts. For one molecule of H 2 adsorption, the most stable adsorption form (E ads =−27.2kcal/mol) is the homolytic dissociation on the S edge with the hydrogen atoms keeping away from...
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