MohammadReza Elahifard - Engineering Department, Ayatollah Khatami boulvar, P.O.Box:184, Ardakan University, Ardakan, Iran

CO dissociation is generally seen as the first step in the mechanism of the Fischer and Tropsch process, which converts synthesis gas (CO+H) in to hydrocarbons. Dissociation of an adsorbed CO may be direct or assisted by adsorbed H atoms. In this paper, we compare the eneretics of these steps on the Fe (310) surface as a steep surface on the basis of density functional theory (DFT) calculation method. Our results show only direct process is possible on this surface where the stable states of CO+H can dissociate with barrier around 0.7-1 eV while, the HCO and COH (intermediates of H-assisted processes) formations are endothermic processes larger than 1.1 eV. The dissociation on this surface is more favorable process than formation process in adverse of flat iron surfaces e.g. Fe(100) and Fe(110) surfaces

steep iron surface, Fe(310), CO dissociation, H-assisted, DFT calculation