| Authors | M. Rafiee, H. Bashiri |
|---|---|
| Conference Title | 22nd Iranian Physical Chemistry Conference |
| Holding Date of Conference | 2019-08-20 - 2019-08-22 |
| Presentation | POSTER |
| Conference Level | National Conferences |
Abstract
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.