DSpace - Tor Vergata: Item 2108/1050

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Title:	Cerium oxide surfaces properties: a first principle investigation
Authors:	Traversa, Enrico Stampfl, Catherine Piccinin, Simone Fronzi, Marco
Keywords:	density functional theory cerium oxide ab initio atomistic thermodynamics
Issue Date:	27-Aug-2009
Abstract:	We present density functional theory investigations of the bulk properties of cerium oxides ( CeO2 and Ce2O3 ) and the three low index surfaces of CeO2 , 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 “oxygenrich” conditions, while for a more reducing environment, the same (111) surface, but with oxygen vacancies, is found to be the most stable one, and for a highly reducing environment, the (111) Ceterminated surface becomes energetically favoured. Interestingly, this latter surface, exhibits a significant reconstruction in that it becomes oxygenterminated and the upper layers resemble the Ce2O3 (0001) surface. This structure could represent a precursor to the phase transition of CeO2 to Ce2O3 . For ...
Description:	20. ciclo
URI:	http://hdl.handle.net/2108/1050
Appears in Collections:	Tesi di dottorato in ingegneria

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