纳米结构储氢材料的计算研究与设计

对B原子掺杂的石墨烯、碳纳米管和富勒烯、MB2纳米管和ca表面覆盖的纳米管体系的氢气吸附和存储性能进行了第一原理计算，结果表明在表面曲率比较大的碳材料体系中掺B可以增强其对H2的吸附作用；过渡金属原子与H2由于Kubas作用而表现出很大的H2吸附能；碱土金属Ca离子化后的带电电荷的材料体系，由于与H2发生极化作用，也会增强氢气的吸附性能．综合我们的结果和储氢材料研究的最新进展，讨论了影响储氢材料性能的相关因素，就如何增强材料与H2之间的相互作用，使H2吸附能在0．2～0．4eV之间，能够在温和的条件下吸／放氢，并且具有较大的重量和体积储氢量等问题作了简要论述，这些原理对纳米结构储氢材料的设计有一定的指导意义．

Computational investigation and design of nanostructured hydrogen storage materials

First-principles computations were carried out to investigate hydrogen adsorption and storage in B-doped graphene,carbon nanotubes,fullerenes,MB2 nanotubes and Ca-coated nanotubes.The results demonstrate that boron doping can enhance H2 adsorption in carbon nanostructures only with large curvature.The H2 adsorption energies prominently increase due to the Kubas interaction of transition metals.Also,hydrogen adsorption is strengthened in charged systems containing ionized Ca coincidently because of the polar...