Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters

DFT insights into competing mechanisms of guaiacol hydrodeoxygenation on a platinum cluster

“…In particular, the Simplified Christiansen Method (SCM) recently developed and described in ref. 23 and 61 was employed. Since the desorption of the final product, cyclohexane, is significantly affected by entropy variation and, in turn, affects the rate of the whole reaction, SCM analysis was performed in terms of Gibbs free energies as a function of the temperature.…”

Butene Isomerization on Palladium Surfaces: Time-Dependent Monte Carlo Studies

“…Relative probabilities Π, introduced by eqs 3 and 4, are obtained by appropriate ratios of the probabilities, π, which are assumed to be proportional to the values of k [s −1 ], obtainable by the Eyring−Polanyi equation for the various events. 42 This procedure (i) decouples probabilities from time and (ii) avoids evaluating the transmission factors, κ terms, present in the Eyring−Polanyi equation, as they are assumed to be about constant for surface events originating from a common species and, as such, cancel out in evaluating the ratios. The null event probability, related to a set of inconsequential events, here represented by the Ar atoms hitting the surface, is also implicitly reckoned.…”

“…Instead of probabilities, π, relative probabilities, Π, are nevertheless employed in the simulations. Relative probabilities Π, introduced by eqs and , are obtained by appropriate ratios of the probabilities, π, which are assumed to be proportional to the values of k [s –1 ], obtainable by the Eyring–Polanyi equation for the various events . This procedure (i) decouples probabilities from time and (ii) avoids evaluating the transmission factors, κ terms, present in the Eyring–Polanyi equation, as they are assumed to be about constant for surface events originating from a common species and, as such, cancel out in evaluating the ratios.…”