利用第一原理密度泛函理论计算了Ca修饰石墨烯对H2分子的吸附性质。与纯石墨烯比较，Ca修饰显著增强了H2分子和石墨烯之间的相互作用，使体系的吸附能明显增大，Ca原子的引入大大增强了石墨烯对H2的吸附作用，这一研究成果可以应用在石墨烯基储氢领域。%This paper investigates the adsorption of Ca-modified graphene to H 2 molecular by using first principle density function theo-ry.Compared to pure graphene , Ca-modified graphene significantly enhances the interaction between H 2 molecular and graphene , mak-ing the adsorption energy bigger .The joining of Ca molecular has greatly increased the adsorption of graphene on H 2 .The results pres-ented are excepected to be applied in graphene-based materials in hydrogen storage fields .
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