Study of Hydrogen Adsorption on FeTi and Single-Walled Carbon Nan tube (SWCN) Using Molecular Dynamic Simulation

Finding a new method for storage of huge amount of hydrogen gas with the proper safety manners for using in vehicles and other equipments has attracted the environmental and energy researching centers attention. In this research by using molecular dynamics simulation the adsorption isotherms of molecular hydrogen on FeTi nano particles system and Single-Walled Carbon Nanotube (SWCN) at several temperatures ranging from 60 to 100 K by calculation of Adsorption coverage. Iso steric heat, and binding energy were studied at different temperatures and pressures. The amount of Hydrogen adsorbed at the pressure: 10 MPa and temperature: 60 K for the first layer on the FeTi nano particles was gained between0.28 to 0.35 and inside the SWNT in highest chosen diagonal was 0.008. Consequently the FeTi nano particles can be used as a new and suitable material in order to storage the hydrogen gas in fuel cells.