Ab initio calculations of the effect of impurity iron ions on the interaction of CH4 and NH3 with nanoporous silicates

Abstract

The interaction of CH4 and NH3 molecules with the surface of pure and iron-doped nanoporous SiO2 has been simulated by ab initio calculations. The energetically favorable positions for adsorbate molecules have been found and the variation of the local atomic structure of SiO2 has been studied in detail. It was shown that the adsorption energy of CH4 and NH3 molecules on the surface of nanoporous SiO2 was 0.16 and 0.51 eV, respectively.