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Title: Computer modelling of ceria surfaces and nanotubes
Author: Martin, Paul
ISNI:       0000 0001 3620 1670
Awarding Body: University of Bath
Current Institution: University of Bath
Date of Award: 2007
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Materials based on ceria (Ce02) are used in many catalytic applications [2-5]. These applications make use of the unusual properties of ceria, namely, the ability to shift between its two oxidation states, Ce(III) and Ce(lV), and the high mobility of bulk oxygen species - properties that allow ceria to behave as an oxygen buffer. It is important therefore that we understand more fully how vacancies (surface vacancies are the sites of catalytic activity) segregate to ceria surfaces and also how oxygen atoms move in the ceria surface. In this study, we investigate vacancy segregation and focus on studying transport at or near the {Ill} surface of ceria, chosen because it is the most stable surface [8] and hence most prevalent. Many applications take advantage of the high oxygen storage capacity (OSe) of ceria. We propose a new polycrystalline multilayered nanotube structure that could go some way to further unlocking the oxygen storage capabilities of the material. We illustrate how our simulation models are constructed and further investigate the potential reactivity of the new structure, by comparing predictions of vacancy cluster segregation behavior to that predicted for the most stable flat {Ill} surface.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available