Oxo frameworks in molecular compounds - Early stage modelling, tailored structural motifs for novel materials and water reactivity (A04)

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The project aims at (i) gathering information on the early stages of oxide formation, (ii) modelling the behaviour of certain units inherent to more extended oxides (defect formation and dissolution events), and (iii) generating precursors for novel materials. It will thus utilise molecular synthesis to create well-defined silicate frameworks that incorporate iron or aluminium atoms targeting both molecular cut-outs of known solids but also novel structural motifs and electronic situations. Progressing towards goals (i-iii) in the next step the reactivity of the envisaged compounds in contact with water, protons and hydroxide will studied. Beyond that, their properties as “ligands“ for cations (mineral mimicking) will be tested.