Computational study of zeolite-proton-palladium chemistry

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

Research output: Contribution to journalArticleAcademicpeer-review

15 Citations (Scopus)
74 Downloads (Pure)

Abstract

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
Volume106
DOIs
Publication statusPublished - 1997

Fingerprint

Dive into the research topics of 'Computational study of zeolite-proton-palladium chemistry'. Together they form a unique fingerprint.

Cite this