Computational study of zeolite-proton-palladium chemistry

R.J. Harmsen, S.P. Bates, R.A. Santen, van

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A density functional theory study of the interaction of a Pd atom with the zeolitic Bronsted acid site is reported. Whereas reduction of Pd2+ to Pd-0 and 2H(+) is strongly exothermic, the energy of exchange of a single proton between Pd-0 and the zeolite is found to be nearly thermodynamically neutral. Reaction energy diagrams are presented for proton-assisted CO hydrogenation and hydration
Original languageEnglish
Pages (from-to)443-450
JournalFaraday Discussions
Publication statusPublished - 1997


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