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

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.