DFT study on the hydrogenation of carbon monoxide on a SiO۲-basedcatalytic surface

The increasing demand to obtain clean fuels and useful products has created an interest infinding active and selective catalysts for the conversion of carbon monoxide into desired products.The hydrogenation process of carbon monoxide is often polymerized into liquid hydrocarbonchains using catalysts. In this research, density functional theory (DFT) [۱] calculations have beenused to investigate the reaction mechanism of Fischer-Tropsch synthesis on silica-based catalyticsurfaces. [۲] Silicon dioxide is known as a catalytic substance that can be a suitable surface forhydrogenating the carbon monoxide molecule and thus reducing the amount of pollutants in theatmosphere. Periodic plane-wave density functional theory (DFT) calculations were carried out tostudy the CO adsorption and its reactivity with adsorbed hydrogen on the Co (۰۰۱) surface. Allparts of this study employed the Vienna Ab initio Simulation Package (VASP) [۳]. Afterexamining the paths of methanol and methane production, it was found that the exothermicmethanol production and the COH production stage in it are the rate-determining steps, and in thecase of the methane path, which is an endothermic process, the CH + H step is the rate-determiningstep. The results show that methane formation is more favorable compared to other products.