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Carbon in palladium catalysts: A metastable carbide
Nicola Seriani1, Florian Mittendorfer, Georg Kresse
1Fakultät für Physik, Universität Wien, Sensengasse 8, A-1090 Wien, Austria. nseriani@ictp.it
Palladium
Area of Science:
- Catalysis
- Materials Science
- Surface Chemistry
Background:
- Palladium's catalytic activity for hydrocarbon hydrogenation is hydrogen-pressure dependent.
- Selective partial hydrogenation is linked to a surface carbon-rich film.
Purpose of the Study:
- To investigate the role of carbon in palladium catalysis using first-principles simulations.
- To elucidate the mechanism behind selective hydrocarbon hydrogenation.
Main Methods:
- First-principles simulations.
- Analysis of graphite nucleation and carbon dissolution in palladium.
- Comparison with experimental X-ray photoemission spectra.
Main Results:
- Carbon dissolves into palladium, forming a bulk carbide Pd(6)C.
- This carbide structure delays graphite formation.
- The Pd(6)C phase traps hydrogen, favoring partial hydrogenation over total hydrogenation.
Conclusions:
- The formation of a bulk palladium carbide (Pd(6)C) is key to selective hydrocarbon hydrogenation.
- Carbon dissolution and hydrogen trapping in Pd(6)C explain the observed selectivity.
- This finding offers insights into controlling catalytic processes.
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