XRAYONACTIVE

An X-ray spectroscopy view on active sites: removing the obscuring silent majority

Coordinatore	UNIVERSITEIT UTRECHT    more Spiacenti, non ci sono informazioni su questo coordinatore. Contattare Fabio per maggiori infomrazioni, grazie.
Nazionalità Coordinatore	Netherlands [NL]
Totale costo	2˙500˙000 €
EC contributo	2˙500˙000 €
Programma	FP7-IDEAS-ERC Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	ERC-2013-ADG
Funding Scheme	ERC-AG
Anno di inizio	2014
Periodo (anno-mese-giorno)	2014-04-01   -   2019-03-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	UNIVERSITEIT UTRECHT  Organization address address: Heidelberglaan 8 city: UTRECHT postcode: 3584 CS contact info Titolo: Ms. Nome: Herminia Cognome: Erasmo Email: send email Telefono: +31 30 253 2614	NL (UTRECHT)	hostInstitution	2˙500˙000.00
2	UNIVERSITEIT UTRECHT  Organization address address: Heidelberglaan 8 city: UTRECHT postcode: 3584 CS contact info Titolo: Prof. Nome: Franciscus Martinus Frederikus Cognome: De Groot Email: send email Telefono: +31 6 22736343 Fax: +31 30 2511027	NL (UTRECHT)	hostInstitution	2˙500˙000.00

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 Obiettivo del progetto (Objective)

'One of the holy grails in catalytic research is the determination of the structure of the active site. Information on the catalytically active site is notoriously difficult to obtain as it concerns a small minority of states in a sea of other silent states. This silent majority of states obscures the action that takes place on the active states. Because the core hole localizes the final state, X-ray absorption spectroscopy (XAS) is a powerful local probe of the electronic structure and XAS provides detailed information on catalysts under working conditions. A major limitation in the present experiments is the fact that the signal from the majority of non-active sites overwhelms the details from the active sites.

In this proposal I will develop a new idea to solve this problem and allow x-ray spectroscopy to unveil the nature of active sites. The idea is based on a detailed knowledge of the resonant x-ray emission (RXES) process that allows the detection of RXES spectra that are specific for the active state only. Model calculations predict an enhancement of the active sites over the silent sites of approximately a factor 50, allowing the clear detection of active sites above 1 % presence.

This method will be suitable to study active sites in heterogeneous catalysts based on transition metal ions. However, the approach is also suitable to study transition metal active sites in homogeneous catalysis and biocatalysis. In addition, the proposed research will have an impact on first principles x-ray spectroscopy calculations in theoretical chemistry and theoretical physics.'