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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.
The first principle calculations of the hydrogen adsorption and storage properties of B atoms doped graphene, carbon nanotubes and fullerenes, MB2 nanotubes and Ca surface-covered nanotubes systems show that in the case of carbon with a large surface curvature B system can enhance the adsorption of H2 on the material system; the transition metal atoms and H2 show great H2 adsorption energy due to the action of Kubas; charged charged material system after Ca ionization of alkaline earth metal, And also enhances the adsorption performance of hydrogen.According to our results and recent progress in hydrogen storage materials research, the factors that affect the performance of hydrogen storage materials are discussed, and how to enhance the interaction between H2 and H2, Can be between 0.2 ~ 0.4eV, able to absorb / release hydrogen in mild conditions, and has a large weight and volume of hydrogen storage and other issues were briefly discussed, these principles of nanostructured hydrogen storage materials have a certain design The guiding significance.