C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water

How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

“…4 Still, surface sciences techniques are limited to one or few layers of water at low temperature, which is a questionable approximation for liquid water at room temperature or typical reaction conditions for biomass transformations, which can reach ∼200 °C in an autoclave. 7 Other methods can be used (e.g., calorimetry and inelastic neutron scattering 2 ) and some are even specifically designed to be sensitive to the interfacial signal, such as nonlinear optical spectroscopies 8,9 and surface sensitive X-ray diffraction methods. 9,10 In all these studies, modeling appears as a cornerstone to convert the experimentally measured signals into an atomistic understanding of aqueous interfaces involved in catalysis.…”

“…For instance, in conjunction with DFT calculations, , several groups have found that water dissociates above 150 K and forms a mixed (OH/H/H 2 O) overlayer on Ru(0001) . Still, surface sciences techniques are limited to one or few layers of water at low temperature, which is a questionable approximation for liquid water at room temperature or typical reaction conditions for biomass transformations, which can reach ∼200 °C in an autoclave . Other methods can be used (e.g., calorimetry and inelastic neutron scattering) and some are even specifically designed to be sensitive to the interfacial signal, such as nonlinear optical spectroscopies , and surface sensitive X-ray diffraction methods. , In all these studies, modeling appears as a cornerstone to convert the experimentally measured signals into an atomistic understanding of aqueous interfaces involved in catalysis.…”