Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation

Marco Fronzi, Aloysius Soon, Bernard Delley, Enrico Traversa, Catherine Stampfl

研究成果: Article査読

131 被引用数 (Scopus)

抄録

We present density functional theory investigations of the bulk properties of cerium oxides (Ce O2 and Ce2 O3) and the three low index surfaces of Ce O2, namely, (100), (110), and (111). For the surfaces, we consider various terminations including surface defects. Using the approach of "ab initio atomistic thermodynamics," we find that the most stable surface structure considered is the stoichiometric (111) surface under "oxygen-rich" conditions, while for a more reducing environment, the same (111) surface, but with subsurface oxygen vacancies, is found to be the most stable one, and for a highly reducing environment, the (111) Ce-terminated surface becomes energetically favored. Interestingly, this latter surface exhibits a significant reconstruction in that it becomes oxygen terminated and the upper layers resemble the Ce2 O3 (0001) surface. This structure could represent a precursor to the phase transition of Ce O2 to Ce2 O3.

本文言語English
論文番号104701
ジャーナルJournal of Chemical Physics
131
10
DOI
出版ステータスPublished - 2009
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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