Theory as a driving force to understand reactions on nanoparticles: general discussion.

Abstract

Carlo Lamberti opened discussion of the introductory lecture by Bruce Gates: As you have shown, EXAFS plays a crucial role in determining the structure and the nuclearity of nanoparticles (NPs). For each shell, the accuracy of this determination depends on the error bar associated to the coordination number, that strongly correlates with the corresponding Debye–Waller (DW) parameter. This becomes even more important when in situ operando experiments are performed at reaction temperature. Based on your experience, what suggestions can you give to reduce this correlation and increase the potentiality of the technique? Do you believe it is possible to fix or to determine, in a reliable way, DW parameters from independent experimental or computational works? Do you believe that in temperature-dependent experiments it is reliable to adopt th eDebye or the Einstein model to parametrize the evolution of DW parameters?