WG4 will identify and characterize structural intermediates and catalytically active species as an essential prerequisite for understanding and optimizing supramolecular photocatalysts (SPCs) and guiding the design of novel systems.

Courtesy of E.S. Andreiadis/CEA

Spectroscopic studies will be complemented by the development and application of ab initio and density functional theory based methods to describe long-lived intermediates (µs to min) and their extension towards quantum-classical methods to deal with supramolecular systems in complex environments. The latter aspect is critical for understanding collision-mediated interactions of the SPCs with sacrificial electron donors and acceptors, and the substrates of the photocatalytic water splitting. Not only long-lived intermediates but also catalytically active species and decay products together with their deactivation channels will be identified. This research is fundamental both for understanding the functional mechanisms within SPCs and for integration of SPCs into functional devices. It forms the basis for developing tailor-made strategies to prevent the SPC deactivation and thereby promoting their applicability in functional devices such as photocatalytic cells.



Workgroup Leader: Prof. Leticia González

University of Vienna, Institute of Theoretical Chemistry, Währinger Str. 17, 1090 Vienna, Austria 

Phone:    This email address is being protected from spambots. You need JavaScript enabled to view it.

Phone:    +43 1 4277 52751

Fax:    +43 1 4277 52793