Adsorption Configuration of CH4 on Fe/SiO2 Surface: First-Principles Calculations

Mary A. Chibisova; Andrey N. Chibisov

doi:10.4028/www.scientific.net/SSP.213.47

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Adsorption Configuration of CH₄ on Fe/SiO₂ Surface: First-Principles Calculations

Abstract:

In the present work the effects of the isomorphic substitution of silicon with iron on the structure of a nanoporous SiO₂ surface and its interaction with methane were studied within a density functional theory framework. We predicted the structures and detailed energetics for the adsorption of CH₄ on the surface. We found that the local atomic structure of the Fe/SiO₂ nanocomposites and the CH₄ molecules changed because of the interactions.

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Solid State Phenomena (Volume 213)

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47-50

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https://doi.org/10.4028/www.scientific.net/SSP.213.47

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Online since:

March 2014

Authors:

Mary A. Chibisova*, Andrey N. Chibisov

Keywords:

First-Principles Calculation, Molecule Adsorption, Nanoporous Silicate, Structure

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