COMPUTATIONAL STUDY OF ZEOLITIC-PROTON-PALLADIUM CHEMISTRY

Authors
HARMSEN R BATES S VANSANTEN RA
Citation
R. Harmsen et al., COMPUTATIONAL STUDY OF ZEOLITIC-PROTON-PALLADIUM CHEMISTRY, Faraday discussions, (106), 1997, pp. 443-450
Citations number
23
Journal title
Faraday discussions → ACNP
ISSN journal
13596640
Issue
106
Year of publication
1997
Pages
443 - 450
Database
ISI
SICI code
1359-6640(1997):106<443:CSOZC>2.0.ZU;2-A
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 the rmodynamically neutral. Reaction energy diagrams are presented for pro ton-assisted CO hydrogenation and hydration.