Computational study of zeolitic-proton[ndash ]palladium chemistry

Abstract

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.

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