Defects in transition metal oxide photocatalysts act as both reaction centers and sites of electron-hole recombination. Understanding the mechanism of both recombination and reaction processes is the first step towards defect engineering of materials to enhance photocatalytic activity while reducing recombination events. Single-site photocatalysts have features in common with defect sites in transition metal oxide semiconductors, such as localized electronic structure, and yet promote rather than inhibit photocatalysis. This presentation describes our work developing efficient quantum chemical methodologies for describing localised electronic structure features in single-site and transition metal oxide photocatalysts. Localised electronic structure requires a correlated description to properly simulate photocatalytic reaction pathways. The aim of this work is to understand how single-site photocatalysis increase photoactivity without suffering recombination, and use these findings to propose materials with enhanced functionality.

Towards understanding the relation between single-site photocatalytic centers and transition metal oxide defect sites in the photocatalytic transformation of small molecules

256th National Meeting (2018)

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