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International Journal of Chemical Reactor Engineering

Ed. by de Lasa, Hugo / Xu, Charles Chunbao

12 Issues per year


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1542-6580
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First Steps in the Adsorption of C5H8 on Pt(111)

Sandra Simonetti / Graciela Brizuela
Published Online: 2005-09-07 | DOI: https://doi.org/10.2202/1542-6580.1224

The adsorption of C5H8 on Pt(111) has been studied using a semiempirical theoretical method implemented with the YAeHMOP package. The energetic calculations show that the adsorption is weak. The adsorbate-surface interaction requires that both C-H and Pt-Pt bonds be weaken. The main interaction comes from the C and H nearest to the metal surface. The tilted geometrical configuration adopted by the molecule facilitates this interaction. The Pt-C and Pt-H interactions are mainly due to overlaps between the dz2 and pz metal orbitals and the C pz and H s orbitals, respectively.

Keywords: Alkenes; Adsorption; Platinum; Semi-empirical model; Hydrocarbons; Cyclic intermediates; Catalysis; Petroleum reforming processes

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Published Online: 2005-09-07


Citation Information: International Journal of Chemical Reactor Engineering, Volume 3, Issue 1, ISSN (Online) 1542-6580, DOI: https://doi.org/10.2202/1542-6580.1224.

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