A density functional theory study of the interaction of a Pd atom with the zeolitic Brønsted acid site is reported. Whereas reduction of Pd2+ to P and 2H+ is strongly exothermic, the energy of exchange of a single proton between P and the zeolite is found to be nearly thermodynamically neutral. Reaction energy diagrams are presented for proton-assisted CO hydrogenation and hydration.
R. Harmsen, S. Bates and R. A. van Santen, Faraday Discuss., 1997, 106, 443 DOI: 10.1039/A701789H
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