多孔石墨烯衍生材料的第一性原理研究
关键词 多孔石墨烯 氢气吸附 氮硼取代 锂钙掺杂 第一性原理 选择性透过 氢气提纯 卷曲效应
毕业设计说明书（论文）外文摘要
Title Properties of Porous Graphene Derivatives: A First-Principle Study
Abstract
One urgent issue in the 21st century is the energy crisis. To find renewable energy plays a key role in the life of human being. With its abundance, high efficiency and environmentally friendly merit, hydrogen is a suitable substitution for traditional fossil energy. The nitrogen and boron substituted porous graphene (PG) and porous nanotube structures derived from curved PG are established with the Materials Studio software and optimized using VASP package. We have obtained the optimized lattice constant of nitrogen-doped PG with different doping concentration. Based on these structures, on one hand, we compared the relative ability of hydrogen molecules passing through the B and N doped PG membrane with those of methane, carbon monoxide and carbon dioxide molecules. On the other hand, we calculated the band structures of four PG derivatives, namely (6, 6), (9, 0), (12, 0) and (9, 9) single-walled porous nanotubes and the hydrogen adsorption properties of (6, 6) and (12, 0) single-walled porous nanotubes. It is evident in our results that nitrogen and boron substitutions can greatly improve the hydrogen purification of the porous structure, in comparison with the pristine PG. Besides, the (6, 6) and (12, 0) single-walled porous nanotubes can yield more desirable hydrogen storage property by decorating with calcium atom, compared to that of the pristine PG. This suggests that the curve effect of porous nanotube is beneficial to high hydrogen uptake.
Keywords porous graphene nitrogen and boron substitution
selective permeability hydrogen storage lithium and calcium doping
hydrogen purification curvature effect first principle calculations
目 录
1 引言 1
2 理论背景2
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