Cranfield University
Cranfield Defence and Security
Ceria nanoparticles are one of the key abrasive materials for chemical-mechanical planarization of advanced integrated circuits. However, ceria nanoparticles synthesized by existing techniques are irregularly faceted, and they scratch the... more
We present periodic density functional theory (DFT) calculations of bulk ceria and its low index surfaces (1 1 1), (1 1 0) and (1 0 0). We find that the surface energies increase in the order (1 1 1) > (1 1 0) > (1 0 0), while the... more
Ceria is an important component in three-way catalysts for the treatment of automobile exhaust gases owing to its ability to store and release oxygen, a property known as the oxygen storage capacity. Much effort has been focused on... more
... metall., 30, 1453. BRANDON, D. G., RALPH, B., RANGANATHAN, S., and WALD, MS, 1964, Acta metall., 12, 813. ... crystallogr, 30, 197. HARDING, JH, and HARKER, AH, 1982, AERE R 10425, Theoretical Physics Division, AERE LEWIS, G. V., and... more
The effect of titanium, vanadium and cerium oxides on the activity and selectivity of Fe2O3-based catalysts for ethylbenzene (EB) dehydrogenation reaction has been examined in an integral fixed bed reactor. For all single- or... more
We examine the defect chemistry of rutile TiO2 using computer simulation techniques. The stable valencies of dopant transition metal ions in TiO2 are calculated to be Nb(V), V(III), Fe(III) and Cr(III). We find that Cr3+, Al3+, Ga3+, V3+... more
... Dean C. Sayle,* C. Richard A. Catlow, Julian D. Gale, Marc A. Perrin, § and Patrice Nortier §. Davy-Faraday Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom, Department ...
Atomistic simulation has been employed to generate models with ever increasing structural complexity: often approaching those observed in real systems. Consequently, constructing such models ‘by hand’ becomes increasingly difficult and... more
The formation of nanorods, driven by the physicochemical phenomena during the freezing and after the aging of frozen ceria nanoparticle suspensions, is reported. During freezing of a dilute aqueous solution of CeO2 nanocrystals, some... more
Static atomistic simulation techniques have been employed to identify a model for the active site configuration and its location within the NO decomposition catalyst, Cu-ZSM-5. We propose that the active site comprises a copper pair,... more
Atomistic structure of oxide nanoparticles supported on an oxide substrate. Dean C. Sayle 1 * , James A. Doig 1 , S. Andrada Maicaneanu 1 , and Graeme W. Watson 2 1 Department of Environmental and Ordnance Systems, Cranfield ...