Funding from the Lundbeck Foundation, the Danish National Research Foundation, the Danish Research Councils (STVF), and the Danish Center for Scientific Computing is gratefully acknowledged.
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Communication
On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene†
Article first published online: 2 OCT 2008
DOI: 10.1002/anie.200802844
Copyright © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Issue
Angewandte Chemie International Edition
Volume 47, Issue 48, pages 9299–9302, November 17, 2008
Additional Information
How to Cite
Studt, F., Abild-Pedersen, F., Bligaard, T., Sørensen, Rasmus Z., Christensen, Claus H. and Nørskov, Jens K. (2008), On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene. Angew. Chem. Int. Ed., 47: 9299–9302. doi: 10.1002/anie.200802844
- †
Publication History
- Issue published online: 12 NOV 2008
- Article first published online: 2 OCT 2008
- Manuscript Received: 15 JUN 2008
- Abstract
- Article
- References
- Cited By
Keywords:
- acetylene;
- density functional calculations;
- hydrogenation;
- selectivity;
- surface chemistry
Summing Me up: DFT calculations have shown that alloying, subsurface carbon, and hydride formation, all increase the selectivity of Pd catalysts for acetylene hydrogenation by weakening the surface–adsorbate bond. A simple descriptor—the adsorption energy of a methyl group—has been used to quantify and compare the different effects in the adsorption of acetylene and ethylene on various transition-metal surfaces (see picture).