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

该项目旨在(i)收集有关氧化物形成早期阶段的信息，（ii）模拟更广泛的氧化物固有的某些单元的行为（缺陷形成和溶解事件），以及（iii）生成新材料的前体。因此，它将利用分子合成来创建定义良好的硅酸盐框架，其中包含铁或铝原子，既针对已知固体的分子切割，也针对新颖的结构基序和电子情况。下一步将朝着目标（i-iii）迈进，研究所设想的化合物与水、质子和氢氧化物接触时的反应性。除此之外，它们作为阳离子“配体”（模拟矿物）的特性将被测试。

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.