Atomistic modeling of multilayered ceria nanotubes.
Ceria has become a very important material for catalytic applications. Many applications take advantage of its high oxygen storage capacity (OSC). 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 {111} surface.
Martin
Paul
P
Department of Chemistry, University of Bath, Claverton Down, Bath, Avon, UK.
Parker
Stephen C
SC
Sayle
Dean C
DC
Watson
Graeme W
GW