Studying lanthanide complexes on titania surfaces provides new insight into systems of supported complexes for catalytic applications through surface organometallic chemistry. This approach achieves to combine both the benefits of homogeneous and heterogeneous catalysis, with the resulting supported catalysts having the advantages of being easily recycled while having well-defined active sites. For this project, TiO2 – rutile (110) was chosen as the support to behave as a grafting surface (Figure 1). Our objective is to construct a TiO2 model and analyze whether the surface can successfully graft an organometallic lanthanide system by the functionalization of well-defined surface sites. The beginnings of this research have attempted to create a TiO2 system through the Vienna Ab initio Simulation Package (VASP) program. While the system is still in pursuit of being built, an insight into how the formation of the system is currently being processed can be given.

Grafting lanthanide complexes on titania

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