Devina Pillay

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In this paper, we propose a new adsorption model for molecular oxygen on reduced TiO2(110), based on extensive first principles density functional calculations. For the first time, our calculations predict formation of tetraoxygen (O4) anchored at the vacancy site, which in turn allows adsorption of three O2 molecules per vacancy in saturation coverage. We(More)
First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile TiO2(110) at varying O2 coverages (theta = 1, 2, and 3, where theta is defined as the number of O2 per oxygen vacancy). For each coverage we only present the reaction of CO with oxygen species in the(More)
In adolescents, hallucinations can be a transient illness or can be associated with non-psychotic psychopathology, psychosocial adversity, or a physical illness. We present the case of a 15-year-old secondary-school student who presented with a 1-month history of first onset auditory hallucinations, which had been increasing in frequency and severity, and(More)
−The adsorption properties of Au, Ag and Cu on TiO2 (110) rutile surfaces are examined using density functional theory slab calculations within the generalized gradient approximation. We consider five and four different adsorption sites for the metal adsorption on the stoichiometric and reduced surfaces, respectively. The metal-oxide bonding mechanism and(More)
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