In this project we will develop x-ray spectroscopy to unveil the nature of active sites, one of the holy grails in catalysis research. The idea is based on detailed knowledge of the resonant inelastic x-ray scattering (RIXS) process that allows the detection of RIXS spectra that are specific for the active state only. 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 biocatalysis, batteries, etc.

There are three openings for enthusiastic PhD students who are interested in the following three research fields:

(a) catalysis research,

(b) theory of x-ray spectroscopy and



(c) the development of new synchrotron and X-ray free-electron-laser techniques.

Project 1: Calculations of x-ray spectra in relation to the electronic structure
This project involves the calculation of the x-ray spectra, including charge transfer multiplet calculations.

In addition, the calculations involve real space quantum chemistry calculations and DFT based band structure calculations. Collaborations exist, allowing visits of the PhD to collaborate on the development of first principles calculations for the ground state as well as for the x-ray excited states.

Project 2: XAS and RIXS experiments on (dynamic) mixed valent transition metal systems
This project is focused on XAS and RIXS experiments to study the dynamic nature of transition metal systems under in-situ conditions. This includes extensive synchrotron experiments, theoretical modeling and material synthesis, also depending on the expertise and interests of the student.

Project 3: Time-resolved XAS and RIXS experiments
This project includes time-resolved XAS, XES and RIXS experiments both at synchrotron and x-ray FEL beamlines, including the development of dedicated reactor cells. The goal is to develop a time-resolved method for research on catalytic systems.