摘要随着化石能源的日益枯竭，新能源的开发已经成为能源领域亟待解决的问题。氢能被认为是最具有潜力且对环境友好的新型替代能源之一。在氢能的利用过程中，需要解决两个关键性问题：一是从制氢的混合气体中分离出纯净氢气；二是常温常压下可逆存储氢气。单原子层厚的二维纳米材料被认为是氢气分离的理想材料，其中以石墨烯与石墨二炔为代表，这两种材料同时也是储氢的理想材料。石墨二炔上的炔键形成的三角形范德华孔隙刚好处于氢气分子动力学直径（2.9 Å）和一氧化碳（3.76 Å）与甲烷（3.83 Å）之间。而且，石墨二炔上的苯环间距较宽，作为金属材料的衬底时可以有效避免金属原子的团聚。这两个特点使石墨二炔在氢气的分离与存储方面更具有优势。本文将用Materials Studio和Vienna Ab–initio Simulation Package软件进行建模计算，研究石墨二炔材料用于氢气相对于甲烷、一氧化碳和二氧化碳的分离性能，以及其作为金属原子的衬底，对氢气分子的物理吸附情况。68253

毕业论文关键词 氢气分离  氢气吸附  硼取代  金属掺杂  石墨二炔

毕业设计说明书（论文）外文摘要

 Title Utilizing graphdiyne for hydrogen adsorption and purification                

Abstract

With the increasing depletion of the traditional energy source, new energy development has become a severe problem. Hydrogen has been recognized as one of the most promising and environmentally friendly alternative energy source. As for hydrogen utilization, two key issues need to be addressed: first, the separation of hydrogen from mixed gases in the process of industrial hydrogen production; second, the reversible storage of hydrogen under ambient temperature and pressure. Two–dimensional nanomaterials with only one atom thick are considered to be an ideal material for hydrogen separation. The representative materials are graphene and graphdiyne, which are also good candidates for hydrogen storage. The size of van der Waals (vdW) pore defined by the framework is between the kinetic diameter of hydrogen (2.9 Å) and that of methane (3.83 Å)/carbon monoxide (3.76 Å). Moreover, the distance between the benzene rings in graphdiyne is far enough to effectively prevent the agglomeration of the metal atoms when one chooses graphdiyne as the substrate material. These two characteristics make graphdiyne advantageous for hydrogen separation and storage. This paper will discuss the selectivities of hydrogen over carbon monoxide, methane, and carbon dioxide in penetrating the pore of graphdiyne as well as the adsorption capacity of hydrogen by boron substituting and metal doping. All calculations are performed by the Materials Studio software and Vienna Ab–initio Simulation Package..

Keywords  Hydrogen separation   Hydrogen storage   Boron substitution   Metal doping   Graphdiyne.

目次

第一章  绪论.1

1.1  引言.1

1.2  碳基纳米材料用于氢气吸附与分离的研究现状.2

第二章 理论计算基础.8

   2.1  第一性原理..8

   2.2  密度泛函理论..8

   2.3  VASP软件包介绍10