A comparative study of the radial distribution of hydrogen on C20, C19Si, and C19B cage fullerenes: a Monte Carlo simulation

详细

The radial distribution of hydrogen on C_20(cage) and C₁₉Si_(cage), and C₁₉B_(cage) fullerene structures is investigated at different temperatures (273 K, 293 K, 320 K, and 400 K) for the pressure range between 1 MPa and 30 MPa using the (N,V,T) Monte Carlo simulation. The gravimetric storage capacity and radial distribution function parameters show that, under the identical temperature and pressure conditions, the magnitude of the hydrogen radial distribution on the C₁₉B surface is larger than that on C₁₉Si and C₂₀. The calculated maximum of the gravimetric storage capacity for C₁₉B at 273 K and 30 MPa is 7.6%.