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- W2050997579 abstract "The dehydrogenation of ammonia borane (BH3NH3) catalyzed by Pd supported on an MgO(100) surface was investigated using the DFT/UB3LYP method and an embedded cluster model. We found that BH3NH3 molecules can be initially adsorbed on 2-Pd atom clusters on the MgO surface (Pd2/MgO) in two different configurations, and on 4-Pd atom clusters (Pd4/MgO) in one configuration. One of the two BH3NH3–Pd2/MgO configurations can dehydrogenate in a concerted pathway with a forward free energy barrier of 16.5 kcal/mol, and the other in a stepwise mechanism with forward barriers of 11.1 and 9.4 kcal/mol, respectively. However, only a stepwise dehydrogenation pathway was found for the single BH3NH3–Pd4/MgO configuration, with a rate-controlling barrier of 12.6 kcal/mol. These results suggest that the BH3NH3 dehydrogenation mechanism and reaction barrier height can change with the size of the Pd clusters on the MgO(100) surface." @default.
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- W2050997579 date "2013-11-01" @default.
- W2050997579 modified "2023-10-17" @default.
- W2050997579 title "Dehydrogenation mechanisms of ammonia borane catalyzed by Pd atoms adsorbed on an MgO(100) surface" @default.
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- W2050997579 doi "https://doi.org/10.1016/j.ijhydene.2013.09.097" @default.
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