Tag Archives: e-Nanochemistry & multiscale modelling

Chemistry of complex materials: e-Nanochemistry & multiscale modelling

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… Read More »