CHx adsorption (x = 1–4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation

@article{Fronzi2013CHxA,
  title={CHx adsorption (x = 1–4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation},
  author={Marco Fronzi and S. Piccinin and B. Delley and E. Traversa and C. Stampfl},
  journal={RSC Advances},
  year={2013},
  volume={4},
  pages={12245-12251}
}
  • Marco Fronzi, S. Piccinin, +2 authors C. Stampfl
  • Published 2013
  • Chemistry, Physics
  • RSC Advances
  • We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study the geometries, energetics and electronic structures of various configurations of these molecules adsorbed on the surface in vacuum, and we extend the analysis to realistic environmental conditions. A phase diagram of the adsorbate–surface system is… CONTINUE READING
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