Effects of water on the kinetics of acetone hydrogenation over Pt and Ru catalysts

Catalyst choice impacts aromatic monomer yields and selectivity in hydrogen-free reductive catalytic fractionation

“…Water has been observed in previous studies to significantly affect the rate or selectivity of hydrogenation reactions; for example, water can decrease the magnitude of the enthalpy of adsorption of organic reactants 32 or provide new pathways for hydrogen/proton transfer. 33,34…”

Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)

“…The microkinetic mechanism for CO 2 hydrogenation on Ni(111) can be developed based on surface science experiments assisted by operando methods, ,,,, computational methods (e.g., DFT), ,,− or better a combination of both. − DFT-based microkinetic mechanisms are increasingly common due to the availability of “black-box” electronic structure codes. Although modern DFT functionals are reliable for adsorbate thermochemistry and kinetics, these calculations remain computationally expensive.…”

Perceptions on the treatment of apparent isotope effects during the analyses of reaction rate and mechanism

“…For example, molecular water is an excellent solvent for liquid bio-based ketone reduction to alcohols because it affects the activation barriers of such a reaction. 11,36,37 Secondly, the dissociated protons in the solvents could add to the reactant in the solution, which is called transfer hydrogenation. 38,39 For these hydrogen transfer-enabled systems, it is expected to observe kinetic isotope effects within the solvents such as alcohols, thiols, water, and amines, where X–H/X–D or H 2 O/D 2 O are present.…”