Marzieh Rafiee - Department of Chemistry, Faculty of Science, Kashan University of Kashan, Kashan, Iran
Hadis Bashiri - Department of Chemistry, Faculty of Science, Kashan University of Kashan, Kashan, Iran

Hydrogen is a non-polluting fuel. In oxidation, water is the main product. Hydrogen is most abundant element in the universe and it has many uses. hydrogen has the high energy per unit weight. In this research, we investigated the properties of formic acid decomposition on Ni (100) catalyst, by using kinetic Monte Carlo simulation. A mechanism for hydrogen production was suggested. To get a better understanding of the mechanism of formic acid decomposition on Ni(100) surface, several mechanisms have been chosen. Each elementary reaction is represented by using its initial and final states, gas species participating in the reaction, different surface sites, activation energy and the pre-exponential factors. In our simulation, the catalyst surface was modelled as a collection of active sites. On a lattice, each site can be possibly occupied by an adsorbate. The surface of Ni(100) single crystal was considered as a square lattice of 2800×2800 adsorption sites with periodic boundary conditions The kinetics parameters (activation energies and exponential factors) of reactions have been obtained by simulation. It is considered that the square lattice contains four adsorption sites per unit cell, one top, one hollow and two independent bridge sites. In this research it was shown that the simulated kinetics data are in good agreement with experimental data. Both experiment (solid line) and simulated (dashed line) TPD spectra of H2 desorption from Ni (100) are shown in Fig. 1.