Molecular dynamics calculation of H2 gas storage in C60 and B36N36 clusters

Abstract

The possibility of H2 gas storage in fullerene-like materials such as carbon clusters and boron nitride clusters was investigated by molecular dynamics calculations. First principle single point energy calculation was also carried out for C60 and B36N36 clusters with changing point of H2 molecule to compare the behavior of H2 molecules at the tetragonal, pentagonal and hexagonal rings. Molecular dynamics calculations showed that a H2 molecule remains stable in a C60 cage at 298 K and 0.1 MPa. It is confirmed that pressures over 5 MPa are needed to store H2 molecules in the C60 cage. As a result of single point energy calculations, H2 molecules enter from hexagonal rings of fullerene-like materials. BN fullerene materials can store H2 molecules easier than carbon fullerene materials, and has good high temperature stability.