Abstract: For studying the adsorption of hydrogen in closed single-wall carbon nano-cone (SWCNC),This paper uses the 6-12 Lennard-Jones potential and the grand canonical Monte Carlo (GCMC) methods to systematically simulate the hydrogen absorption process in closed SWCNC of five vertex angles.Under the circumstances of high-pressure in room temperature,the SWCNC with apex angle respectively appears 112.9°,83.6°,60.0°,38.9°,19.2° and its length is 0.48,0.65,0.62,0.96,1.28nm accordingly.When the inside of the SWCNC and hydrogen binding energy is 0.187,0.165,0.166,0.148,0.103eV,its gravimetric capacity is 5.62%,6.47%,7.56%,6.87%,6.65% with its maximum.According to the calculated results,there is a close relationship between hydrogen adsorption capacity and structure of SWCNC.The adsorption performance of SWCNC is better than that of carbon nanotubes and fullerene under the same conditions.And it has a certain application value in the adsorption and storage.