Study of mechanism of hydrogen production from formic acid decomposition on Cu(100) catalyst by using dynamic Monte Carlo

چکیده مقاله

In this work, we studied hydrogen production from formic acid decomposition on Cu (100) using dynamic Monte Carlo simulation. A square lattice with the size of 2800×2800 cells has been considered. The surface in our model included top, hollow and two bridge sites. The mechanism, kinetic parameters (activation energy and the pre-exponential factor), details of surface reactions of a lattice-gas model have been obtained by simulation. The simulated kinetics data and experimental data (Temperature programmed desorption) have a good agreement and it confirms the obtained mechanism. So Monte Carlo Simulation is a suitable method to study mechanism and kinetic parameters of reactions.