Kinetic Monte Carlo simulations of the partial oxidation of methanol on oxygen-covered Cu(110)
نویسندگان
چکیده
The partial oxidation of methanol to formaldehyde on oxygen-precovered Cu(110) has been studied using kinetic Monte Carlo simulations. The rates entering the simulation have been derived from density functional theory calculations within the generalized gradient approximation using transition state theory. We demonstrate that kinetic Monte Carlo simulations are a powerful tool to elucidate the microscopic details of the reaction kinetics on surfaces. Furthermore, the comparison of calculated and measured temperature programmed desorption rates allows a genuine assessment of the calculated barrier heights.
منابع مشابه
Kinetic Monte Carlo Study of Biodiesel Production through Transesterification of Brassica Carinata Oil
In the present study, the kinetics of biodiesel production through transesterification of Brassica carinata oil with methanol in the presence of Potassium Hydroxide is investigated by kinetic Monte Carlo simulation. The obtained results from simulation agree qualitatively with the existing experimental data. The kinetics data for each step of suggested mechanism are confirmed by simulation. By ...
متن کاملEnergy study at different solvents for potassium Channel Protein by Monte Carlo, Molecular and Langevin Dynamics Simulations
Potassium Channels allow potassium flux and are essential for the generation of electric current acrossexcitable membranes. Potassium Channels are also the targets of various intracellular controlmechanisms; such that the suboptimal regulation of channel function might be related to pathologicalconditions. Realistic studies of ion current in biologic channels present a major challenge for compu...
متن کاملMethanol adsorption on Cu(110) and the angular distribution of the reaction products.
Integral and angle resolved thermal desorption spectroscopies were used to study methanol adsorption and oxidation on clean and oxygen covered Cu(110) surfaces. Special emphasis was put on the Cu-CuO stripe phase, which forms when the Cu(110) surface is covered with 0.25 ML of oxygen. In the temperature regime between 200 and 300 K associative desorption of methanol and water takes place, showi...
متن کاملEnergy Study at Different Temperatures for Active Site of Azurin in Water, Ethanol, Methanol and Gas Phase by Monte Carlo Simulations
The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...
متن کاملCO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study
The possible significance of oxide formation for the catalytic activity of transition metals in heterogeneous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals such as Pd, Pt, or Ag , the low stability of the common bulk oxides primarily suggests subnanometer thin oxide films, so-called surface oxides, as potential candidates that may ...
متن کامل