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We calculate, using simulated amorphisation and recrystallisation (A&R), that ceria (CeO2) nanoparticles, about 8 nm in diameter, comprise a high concentration of labile surface oxygen species, which we suggest will help promote the oxidation of CO to CO2. In particular, the ceria nanoparticle contains a high proportion of reactive 100 surfaces, surface steps and corner sites. When reduced to CeO1. 95, the associated Ce3+ species and oxygen vacancies decorate step, corner and 100 sites in addition to plateau positions on 111. The energetics of CO oxidation to CO2, catalysed by a ceria nanoparticle, is calculated to be lower compared with CO oxidation associated with the lowest energy surface (i. e. CeO2 (111) ) of the corresponding 'bulk' material. Our calculated morphologies for the ceria nanoparticles are in accord with experiment.
Sayle et al. (Sat,) studied this question.