A Comparative Study of Radial Distribution Function and Gravimetric Storage Capacity of Hydrogen on C24 Coronene and its Si Substituted at 298 K, by Monte Carlo Simulation

In this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (C24) and its Si substituted forms, C24, C24-nSin (n=4-24), have been investigated at 298 K and 0.1 MPa (standard situation) using (N,V,T) Monte Carlo simulation. The magnitude of hydrogen radial distribution on the surface of C6Si18 is larger than other structures. The maximum value of radial distribution, gravimetric storage capacity and weight percent of hydrogen storage under identical temperature and pressure conditions are 0.0434, 0.0612 and %6.12 for C6Si18 structureat 0.73Å. On the basis of results, the coronene with 18Si can be suggested as a choice for hydrogen container compared with other its Si substituted forms

کلیدواژه ها:

Coronene ، Silicon ، Gravimetric Storage Capacity ، Hydrogen