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.

Ethylene, Density-functional theory, Atomic properties

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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.

Platinum, Density functional theory

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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.

Butadiene, Hydrogenation

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