School of Chemistry

Developments in understanding the chemical reactivity of nanorods

15 June 2012

Catalytically active sites on a nanoparticle predicted by modelling

Catalytically active sites on a nanoparticle predicted by modelling

Working with Dr Dean Sayle of Cranfield University, Dr Simon Hall and co-workers have recently demonstrated that the chemical reactivity of nanorods is increased when tensioned and reduced when compressed. Determining reactivity by calculating the energy required to oxidize CO to CO2 by extracting oxygen from the surface of the nanorod, clear visual reactivity “fingerprints” are able to be generated by atomistic simulation.

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