First-principle study of atomic oxygen and nitrogen adsorption on (1 1 1) β-cristobalite as a model of thermal protection coverage

•Cluster model of the (1 1 1) β-cristobalite face reveals superiority of M06 and B3LYP functional.•Adsorption of O atom on (1 1 1) face is weaker than that on (1 0 0) face; reverse trend holds for N atom.•Adsorption energies of O and N atoms on (1 1 1) are 5.2 and 3.4 eV, respectively.

Atomic oxygen and nitrogen adsorption on the Si site of the (1 1 1) face of ideal β-cristobalite is studied within the cluster model using the density functional approach. The M06 and B3LYP functionals are found to be the most appropriate for studying atomic adsorption on silica. The calculations show significant difference in adsorption properties with respect to previously studied (1 0 0) β-cristobalite face, but do not reveal remarkable effect of the surface relaxation.