THE THERMODYNAMICALLY INVESTIGATION OF ETHYLENE/ETHANE FORMING PROCESS FROM ETHYL ON IRON(100) SURFACE USING DFT

THE THERMODYNAMICALLY INVESTIGATION OF ETHYLENE/ETHANE FORMING PROCESS FROM ETHYL ON IRON(100) SURFACE USING DFT

Today, energy crisis is one of the most important human problems, while oil reserve of many countries, including Iran is dwindling. But, the advent and advancement of technology through the conversion of Gas-Synthesis (a mixture of CO and H) into liquid hydrocarbons, by Fischer- Tropsch synthesis (FTS) is more promising future in this field. Metals such as cobalt, nickel, zinc and iron are used as catalysts for FTS. Studies have shown that the metal catalyst surface structure has a great influence on the process, and leading to different products and transition states. Iron is known the most used and the most cost-effective metal catalyst in FTS. Different surfaces of Iron have different catalytic roles. In our work, Fe(100) -that is the most stable after Fe(110) and is known as the most active iron’s surface in FTS- was selected and a theoretical investigation of adsorption energy for formation of ethylene and ethane from a reaction between ethyl radical and H, using Density Functional Theory (DFT). The resulted data suggests that the ethylene adsorption versus alkane adsorption is thermodynamically preferred on Fe(100).