Cutting-edge X-ray methods and models for the understanding of surface site reactivity in heterogene-ous catalysts and sensors

Understanding, at the atomic level, the interaction between a specific adsorption site and a target molecule from the gas phase is a key step in the rational design of improved material for: gas separation, heterogeneous catalysis or molecular sensing. We propose the development of a revolutionary instrumentation on the APE-HE beamline @ Elettra synchrotron allowing soft X-ray XAS (in electron yield mode) to be performed under 1 bar at both the K-edge of a typical atom present in the molecule (C, N, O, F) and the L2 and L3 edges of the first row transition metals (from Sc to Zn). At the end of the PRIN project this instrumentation will be available for the whole Italian scientific community working in the field of surface chemistry via standard beamline application @ Elettra. The consortium (4 Uni + 1 CNR lab @ Elettra) will achieve the self-consistent loop that includes sample synthesis, instrumental implementation, structural, electronic and vibrational characterization and modeling. The structure of the adsorbing site will be determined by synchrotron XRPD and confirmed by periodic DFT calculations, which outputs will be used to compute the soft X-ray XAS spectra (APE-HE), the hard X-ray XAS spectra at the metal K-edge (other beamlines) and the IR and UV-Vis spectra (lab.)