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IQTC PhD Seminars on 17th of June

Next Friday 17th of June, at 12:00h as usual, we will have a new session of the IQTC PhD Seminars. Our speakers will be Sergio Posada, from the Computational Material Science Laboratory, and Andi Cuko, from the Nanoclusters and Nanostructurated Materials group. Please find the titles and abstracts of the presentations below.

  • Sergio Posada
Catalysts for Green Chemistry.
Supervisors: Francesc Illas, Francesc Viñes
The ever growing increase of CO2 concentration in the atmosphere is one of the main causes of global warming. Thus, CO2 activation and conversion towards valuable added compounds is a major scientific challenge. We want to present a new experimental and theoretical study about Cu/β-Mo2C and Cu/δ-MoC catalysts, which exhibit high activity for the reduction of CO2 to CO with some subsequent selective hydrogenation towards methanol.
  • Andi Cuko
How Does the Coordination Affect the Low Lying Minima in Inorganic Clusters.
Supervisors: Stefan Bromley, Monica Calatayud (Unversité Pierre et Marie Curie)
The coordination number, Ncoord (A), of an atom, A, in a crystal is defined as the number of its nearest neighbour atoms. The average value, <Ncoord> often acts as a guide to important polymorphic changes (e.g. 6- coordinated rocksalt ↔ 4 coordinated wurtzite) and/or even deeper physico-chemical changes (e.g. band gaps, hardness). Although the important role of <Ncoord> in inorganic crystallography is undoubted, for non-periodic and potentially non-symmetric finite clusters its utility is less clear. We try to use the analysis of <Ncoord> on SiO2, TiO2 and their mixed clusters to generally classify the structural-energetic tendencies of inorganic clusters in a manner analogous to the crystallographic classification of infinite bulk periodic crystals.