Computational study of zeolite-proton-palladium chemistry

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

doi:10.1039/a701789h

Computational study of zeolite-proton-palladium chemistry

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

Research output: Contribution to journal › Article › Academic › peer-review

15 Citations (Scopus)

163 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 language	English
Pages (from-to)	443-450
Number of pages	8
Journal	Faraday Discussions
Volume	106
DOIs	https://doi.org/10.1039/a701789h
Publication status	Published - 1997

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title = "Computational study of zeolite-proton-palladium chemistry",

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",

author = "R.J. Harmsen and S.P. Bates and \{Santen, van\}, R.A.",

year = "1997",

doi = "10.1039/a701789h",

language = "English",

volume = "106",

pages = "443--450",

journal = "Faraday Discussions",

issn = "1359-6640",

publisher = "Royal Society of Chemistry",

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T1 - Computational study of zeolite-proton-palladium chemistry

AU - Harmsen, R.J.

AU - Bates, S.P.

AU - Santen, van, R.A.

PY - 1997

Y1 - 1997

N2 - 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

AB - 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

U2 - 10.1039/a701789h

DO - 10.1039/a701789h

M3 - Article

SN - 1359-6640

VL - 106

SP - 443

EP - 450

JO - Faraday Discussions

JF - Faraday Discussions

ER -

Computational study of zeolite-proton-palladium chemistry

Abstract

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