Catalytically active sites on a nanoparticle predicted by modelling
Their method of predicting catalytic activity reveals directly how the nanoarchitecture (size, shape, channel curvature, morphology) and microstructure (dislocations, grain-boundaries) influences chemical reactivity. The approach is a general one, and is relevant to a variety of important processes and applications such as: TiO2 nanoparticles (photocatalysis), mesoporous ZnS (semiconductor band gap engineering), MgO (catalysis), CeO2/YSZ interfaces (strained thin films; solid oxide fuel cells/nanoionics), and Li-MnO2 (lithiation induced strain; energy storage).
http://pubs.acs.org/doi/abs/10.1021/cm3003436