Super computer identification from X-ray spectra of molecular structures adsorbed on catalysts

What is it about?

Developing better catalysts for desired chemical reactions with better energetic efficiency or higher yield of desired products requires an understanding of the catalytic reactions at an atomic scale. X-ray free electron lasers (XFELs) offer here the opportunity to study such reactions at un ultrashort (on the order of femtoseconds) timescale. Computer simulations are crucial to identify intermediate catalytic reaction states as they are observed in a series of X-ray spectra snapshots. The work presented here shows how accurate the density functional theory approach is to reproduce X-ray spectra for the CO molecule in different adsorption sites on a nickel surface, establishing the usefulness of this method for analyzing future ultrafast catalysis experiments with XFELs.

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Why is it important?

New X-ray free electron lasers are being built with unprecedented time-resolution enabling a more detailed study of the atomic and electronic structural evolution during chemical reactions. Computer simulations are crucial to help discriminate which of the many potential intermediate, ultrashort-lived states are being observed in the X-ray spectra. Here we demonstrate the accuracy of density functional theory simulations for identifying such intermediate states in heterogeneous catalytic reactions on transition metal surfaces.