Chemistry of complex materials: e-Nanochemistry & multiscale modelling

By | 2019-02-13

Authors: Dou Du, J. Kullgren, K. Hermansson and P. Broqvist (UU)

Experimental studies have reported a dramatically increased oxygen storage capacity (OSC) for small ceria nanoparticles (∼5 nm). Both experiments and theory have correlated this effect with superoxide ion formation. Here from hybrid DFT calculations, extrapolated to force-fields involving large nanoparticles (3−10 nm), in conjunction with first-order desorption kinetics, we find that superoxide ions are indeed stable on nanosized ceria well above room temperature, in accordance with experiments.

From Ceria Clusters to Nanoparticles: Superoxides and Supercharging

Frontiers in Chemistry 7, article id 203, (May 2019)9