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Understanding catalytic selectivity from first principles: C=O and C=C
moieties on Pt and PtSn {111} surfaces.
Joanne Fearon* and Graeme W. Watson,
School of Chemistry, Trinity College, Dublin 2, Ireland.
Controlling the product proportions is a major goal in modern catalytic chemistry. An
important example is the selective hydrogenation of α-β unsaturated aldehydes over
platinum catalysts. Hydrogenation of the carbonyl double bond results in unsaturated
alcohols, which are valuable intermediates in pharmaceutical, flavouring and fragrance
industries.[1] Over the pure metal the hydrogenation is hard to control and the product
yield is made up of the saturated alcohol and saturated aldehyde. When the catalyst is
modified with a other metals, such as tin, the yield of the unsaturated alcohol, is
improved.[2] (figure1)
O
Pt
butanal
OH
1-butanol
O
crotonaldehyde,
but-2-enal
Pt/Sn
OH
crotyl alcohol
But-2-en-1-ol
figure 1: reaction scheme for hydrogenation of but-2-enal with Pt and Pt/Sn catalysts
We present DFT calculations for the adsorption of model carbonyl (methanal) and alkene
(ethene) molecules on pure Pt and ordered Pt/Sn {111} surfaces. The structural and
electronic properties are compared to investigate the effect of tin doping.
References:
1.
Claus P., Topics in Catalysis, 1998, 5, 51.
2.
Marinelli T. B. L. W., Nabuurs S. and Ponec V., Journal of Catalysis,1995, 151,
431.