Adsorption configuration of CH_4 on Fe/SiO_2 surface: first-principles calculations

摘要

In the present work the effects of the isomorphic substitution of silicon with iron on the structure of a nanoporous SiO_2 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 CH_4 on the surface. We found that the local atomic structure of the Fe/SiO_2 nanocomposites and the CH_4 molecules changed because of the interactions.