Bonding of hydrogen atoms to iridium tetramer clusters: the effect of magnesium(2+) ions

W. Biemolt, A.P.J. Jansen, R.A. Santen, van

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Abstract

Local-d.-approxn. calcns. were made of at. H adsorption on tetrahedral Ir4 clusters. The hydrogen atom prefers twofold or threefold coordination. The effect of the presence of a Mg2+ ion next to the Ir4 on the adsorption is studied. It changes the calcd. adsorption energy by less than 10%, but the Ir-H stretch frequencies may change as much as 25%. A comparison with earlier results of H2 adsorption on the same tetrahedral Ir4 clusters supports the hypothesis that polarization of the metal particle by a Mg2+ ion in zeolites promotes H2 dissocn
Original languageEnglish
Pages (from-to)95-100
JournalChemical Physics Letters
Volume180
Issue number1-2
DOIs
Publication statusPublished - 1991

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