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First-principle study of atomic oxygen and nitrogen adsorption on (111) β-cristobalite as a model of thermal protection coverage

Authors
  • Buchachenko, A.A.
  • Kroupnov, A.A.
  • Kovalev, V.L.
Type
Published Article
Journal
Acta Astronautica
Publisher
Elsevier
Publication Date
Jan 01, 2014
Accepted Date
Mar 16, 2014
Identifiers
DOI: 10.1016/j.actaastro.2014.03.011
Source
Elsevier
Keywords
License
Unknown

Abstract

•Cluster model of the (111) β-cristobalite face reveals superiority of M06 and B3LYP functional.•Adsorption of O atom on (111) face is weaker than that on (100) face; reverse trend holds for N atom.•Adsorption energies of O and N atoms on (111) are 5.2 and 3.4eV, respectively.

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