Reducible oxide
chemistry, structure and functions

CHEMISTRY AND STRUCTURE OF OXIDE SURFACES AND NANOPARTICLES

WG3 members: Kersti Hermansson, Peter Broqvist, Matti Hellström, Matthew Wolf

homepage:  www.teoroo.kemi.uu.se

The Teoroo (theoretical inorganic chemistry) group at Uppsala University employs a wide range of theoretical methods to explore and explain physical and chemical phenomena involving surfaces and nano-particles of CeO₂, TiO₂ and ZnO. Ab initio and semi-empirical quantum mechanical methods, and classical (reactive) force fields, are used, often as part of a multi-scale simulation strategy.

In recent work, we have addressed:

• The possible misidentification of F impurities as oxygen vacancies at CeO₂   [Phys. Rev. Lett. 112, 156102 (2014],
• The dependence of the charge state of Cu clusters on ZnO(101̅0) on the number of atoms in the cluster   [J. Phys. Chem. C 118, 6480–6490 (2014)], and
• The adsorption, motion and dissociation of formic acid (HCOOH) molecules on rutile TiO_2-x(110)  [J. Phys. Chem. C 118, 6480–6490 (2014)].
• We also have an ongoing interest in understanding the low-temperature reactivity of CeO₂ nanoparticles, see for example [Proc. of SPIE 8822 88220D-1 (2013)], where we examined how oxidative and humid environments affect the chemical composition, shape and structure of striciometric and reduced CeO₂ nanoparticles (see the figure).