单层石墨烯储氢的蒙特卡罗模拟

Monte carlo simulations of hydrogen physisorption on single-layer graphene

用正则系综蒙特卡罗(GCMC)方法,在77～473K温度和0.1～10MPa压强下,对石墨烯上吸附氢分子进行模拟计算.结果表明:低温及高压条件有利于储氢.在10MPa压强下,随着温度增加,等量吸附热先减少后增加.当温度在291K时,等量吸附热值最低.

The physisorption behavior of hydrogen molecules adsorbed on single-layer graphene is simulated using Grand Canonical Monte Carlo（GCMC）approach.The simulations are carried out at temperature 77 — 473K and under the pressure in the range of 0.1 —10MPa.The results show that under the conditions of low-temperature and high-pressure the hydrogen storage on single-layer graphene is more effective.At 10MPa pressure,isosteric heat with increasing temperature first decreases then increases.The lowest isosteric heat is found at 291K.