First-principles pseudo-potential study of the Pd(110)-c(2x2)-ethylene adsorption system
Article Abstract:
The interaction of molecular ethylene with the Pd(110) surface is investigated by means of periodic first-principles density functional theory slab calculations. The atop ethylene site is less favorable than the short bridge site by ca.0.2 eV for both the GGA-PW91 and GGA-RPBE exchange-correlation functional.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Adsorption of unsaturated hydrocarbons on Pd(111) and Pt(111): a DFT study
Article Abstract:
The hydrogenation of hydrocarbons is the fundamental process in the chemical industry. A comparative DFT study of the adsorption of several relevant hydrocarbons on the catalytically relevant Pd(111) and Pt(111) surfaces is investigated with the help of ab initio calculations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Selective partial hydrogenation of 1,3-butadiene to butene on Pd(110): specification of reactant adsorption states and product stability
Article Abstract:
The hydrogenation of 1,3-butadiene to butene on palladium (110) is studied. The main focus is on it's differences in the adsorption states and product stability.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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