UNIGE document Scientific Article
previous document  unige:14735  next document
add to browser collection
Title

Adsorption of activated ketones on platinum and their reactivity to hydrogenation: a DFT study

Authors
Vargas, Angelo
Baiker, Alfons
Published in Journal of Catalysis. 2004, vol. 222, no. 2, p. 439-449
Abstract The adsorption of several ketones interesting for the enantioselective hydrogenation on cinchona-modified platinum has been modeled using relativistically corrected density functional theory. Two metal clusters, containing 19 and 31 Pt atoms, respectively, have been used to model a Pt(111) surface. The two adsorption modes η1 and η2 have been described, and their importance for the mechanism of hydrogenation has been pointed out. The effect of an ester group in α position and of α-fluorination of a ketone on its adsorption has been studied, and an explanation for the reactivity enhancement due to the ketone substitution has been proposed.
Identifiers
Full text
Structures
Citation
(ISO format)
VARGAS, Angelo, BUERGI, Thomas, BAIKER, Alfons. Adsorption of activated ketones on platinum and their reactivity to hydrogenation: a DFT study. In: Journal of Catalysis, 2004, vol. 222, n° 2, p. 439-449. https://archive-ouverte.unige.ch/unige:14735

205 hits

0 download

Update

Deposited on : 2011-03-18

Export document
Format :
Citation style :