A first-principles microkinetic study on the hydrogenation of carbon dioxide over Cu(211) in the presence of water

Investigating the innate selectivity issues of methane to methanol: consideration of an aqueous environment

“…However, these models fail to describe the coordination networks that water forms in the reaction solution, which are crucial to describe key reactivities of certain systems. [45][46][47][48] To model all of these solvent effects accurately, an explicit water model must be performed, where the water molecules in the aqueous phase are all considered individually. To this end, we performed AIMD calculations using the explicit water model and subsequently compared the results to the gas phase AIMD calculations.…”

An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories

“…The transition-state theory bridges the gap between equilibrium properties and kinetics with the applicability of free energies (Gibbs and Helmholtz). For surface reaction calculations, [1][2][3] a specific free energy is usually estimated as the potential energy plus the statistical mechanics correction. 4 However, the most inviting heterogeneous catalytic reactions are carried out under situations far from the ideal conditions that we adopt in calculations.…”

Influence of surface defects on activity and selectivity: a quantitative study of structure sensitivity of Pd catalysts for acetylene hydrogenation

“…14,57 The microkinetic modelling and analysis were performed using CATKINAS. [58][59][60] The converged TOF and coverages for different species at the steady-state were achieved when the convergence of coverages reaches the level that is smaller enough.…”