Dynamic Monte Carlo simulations of the reaction mechanism of hydrogen production from formic acid on Ni(100)

摘要

In this research, the kinetic and mechanism of hydrogen production by formic acid decomposition on Ni(1 0 0) was investigated using dynamic Monte Carlo simulation. The default square periodic lattice with the size of 2800 x 2800 cells has been used and top, hollow and two bridge sites on the surface have been considered. In this modeling, the experimental evidences concerning formic acid decomposition on Ni(1 0 0) surface such: adsorption, desorption, H-2 and CO2 production and formic acid dissociation take into account. It was shown that the mechanism and also kinetic parameters of elementary reactions can be obtained by fitting results of dynamic Monte Carlo simulations to experiment TPD findings. The model was used to predict the variations in reaction rates and adsorbate coverages by changing the formic acid pressure in the gas phase at constant temperature. Finally, a temperature and a pressure (which show the maximum values of hydrogen production) were chosen and the system was simulated at their constant values.