INVESTIGATION OF HYDROGEN ADSORPTION ON PLATINUM-DECORATED SINGLE-WALLED CARBON NANOTUBE USING MOLECULAR DYNAMICS SIMULATIONS

摘要

Hydrogen adsorption isotherms for (8, 0) platinum-decorated single-walled carbon nanotube were studied using molecular dynamics simulation. Adsorption isotherms were obtained for both internal and external surfaces of nanotube at several temperatures from 77K up to 400 K. The results were compared with the bare nanotube at the same conditions. Adsorption coverage, isosteric heat, binding energy, hydrogen desorption, and readsorption were calculated for both internal and external surfaces of nanotube. At low temperatures, hydrogen molecules were adsorbed significantly, but at higher temperatures, thermal energies reduced this capacity. Under the same conditions, the platinum-decorated single-walled carbon nanotube hydrogen adsorption is significantly higher than the bare one.