Inelastic Neutron Scattering (INS) is a technique that was mostly used to study hydrogen-containing materials due to the high cross section of hydrogen, the next generation VISION spectrometer at the SNS in Oak Ridge has an increased overall flux at low energy transfers up to 4000 times over its predecessors and it has unprecedented sensitivity. Because of the nature of the interaction of the neutron with matter, it is particularly amenable to computer modeling. In fact, the data produced by VISION cannot be interpreted without DFT modeling. I will show some examples of the link between theory and modeling and the major challenges that we are facing will be discussed.<br/>I will describe the experimental challenges that appear when doing gas-handling experiments on large surface area materials with INS. I will also present examples of the limits of what is possible now at VISION. From the determination of INS spectra of publishable quality in minutes (for samples in the gram quantity range), measuring the signal of samples in the milligram range to the direct determination of the signal of 2 mmol of C02 adsorbed on functionalized catalysts.<br/>The relation between calculated vibrational properties and INS is rigorous. I will also demonstrate the use of combined INS and DFT to identify the dynamics of combined INS and DFT to identify the dynamics of the captured molecules trapped within high area porous materials and present some examples on metal oxides.

VISION and VirtuES: Modeling and interpreting inelastic neutron scattering applications to catalysis and chemistry

2019 Spring National Meeting

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