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文章从理论上研究了轻碱土金属覆盖的富勒烯作为储氢介质的可行性.基于第一性原理密度泛函理论计算,文章作者发现Ca和Sr在C60表面的吸附很强,并且倾向于形成单层覆盖.这种强吸附归因于这类金属元素未占据的d轨道参与的一种独特的电荷转移机制.电荷的重新分布在金属覆盖的富勒烯表面附近产生强电场,使得金属-富勒烯复合物成为理想的氢分子吸附中心.Ca32C60复合物的理论储氢质量百分比达到8.4wt%,因此,在富勒烯+金属体系的储氢介质研究中,Ca优于目前提出的所有覆盖富勒烯的金属元素.
In this paper, the feasibility of using fullerenes covered by light alkaline earth metals as hydrogen storage medium has been studied theoretically. Based on the first-principles density functional theory calculations, the authors found that Ca and Sr strongly adsorb on the C60 surface and tend to Forming a monolayer overlay This strong adsorption is attributed to the unique charge transfer mechanism involved in the unordered d orbital of such metal elements The redistribution of charges creates a strong electric field near the surface of the metal-covered fullerene so that the metal - fullerene complex becomes the ideal hydrogen molecule adsorption center. The theoretical hydrogen storage percentage of Ca32C60 composite reaches 8.4wt%. Therefore, Ca is superior to the present proposed hydrogen storage medium in fullerene + metal systems All metal elements covered with fullerenes.