A first-principle analysis of ethylene chemisorption on copper chloride clusters

Article Abstract:

Spin-polarized gradient corrected density functional theory is employed for investigating the ethylene chemisorption on model copper chloride [CuxCly, CuxCly(OH)z] and supported copper chloride [CuxCly(OH)z/Alr(OH)s] clusters, which would help in understanding the adsorption on model oxychlorination structures. Results indicate that the positive charge at the copper center is increased by the alumina support, which increases the ethylene chemisorption energy.

Chemistry, Physical and theoretical, Physical chemistry, Copper compounds, Sorption

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Density functional study of ethylene hydrogenation on Pt(111) surface

Article Abstract:

The mechanism of ethylene hydrogenation on Pt surfaces is investigated using the density functional method and the Pt(sub n) cluster models (n = 7,10) modeling the Pt(111) surface. The energetics is investigated along the overall hydrogenation reactions: adsorption of ethylene onto the hydrogen preadsorbed Pt cluster, successive H atom migrations to adsorbed ethylene, and formation of ethane.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Platinum, Usage, Density functionals, Density functional theory, Hydrogenation

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• Abstracts: A first principles analysis of C-H bond formation in ethylene hydrogenation. Investigation of acid-base properties of catalysts obtained from layered double hydroxides

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