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- W137753221 abstract "Theoretical calculations, which resemble the supported catalyst, were done for different geometric approaches and electronic states of a platinum dimer interacting with a hydrogen molecule. The Pt2+H2 reaction curves have been analyzed and compared with previous platinum monomer plus hydrogen molecule reaction using very carefully theoretical ab-initio methods, including relativistic effective core potential in a multi configuration self consistent field (MC-SCF) and a multi reference configuration interaction (MR-CI) variational and perturbative. From the different H2 to Pt2 approaches considered, the parallel one is the most interesting: the A1 symmetry singlet and triplet states of the system lead to dissociatively capture of H2. These captures present deep wells, 47 and 30 kcal/mol, respectively, and important activation barriers, 18 and 14 kcal/mol. As a consequence of that, they do not allow easy exit channels; but in the minima of the wells, the Pt–H bond is weak, allowing the hydrogen to participate in catalytic reactions." @default.
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- W137753221 date "1997-03-01" @default.
- W137753221 modified "2023-10-14" @default.
- W137753221 title "The catalytic activity of supported platinum:" @default.
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- W137753221 doi "https://doi.org/10.1016/s1381-1169(96)00176-8" @default.
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