理论研究缺陷BN片结构用于氢气提纯
关键词 第一性原理 分子动力学模拟 h-BN
氢气分离 过渡态 膜科学
毕业论文设计说明书外文摘要
Title Monolayer hexagonal boron nitride with designed nanopores as a high-efficiency separation membrane of gaseous hydrogen from methane
Abstract
Using first-principles calculations and molecular dynamics simulations, we theoretically explore potential applications of hexagonal boron nitride (h-BN) in H2/CH4 separation. The results are fascinating that firstly h-BN with appropriate pores possesses excellent H2/CH4 selectivity (larger than 105 at room temperature). Further, the adsorption energies (0.1 eV more or less) of both H2 and CH4 on the designed monolayer membranes are small enough to prevent from blocking the nanopores in realistic separating process. In particular, we demonstrate a very promising membrane (h-BN with triangular pore and N9H9 rim) with a calculated diffusion barrier of 0.01 eV for H2 passing through and the simulated flux of H2 across the single layer is as large as 4.0×107 GPUs at 300 K. Also, its estimated permeability enormously exceeds the industrial acceptable standard in a broad temperature range for gas separation. Therefore, the findings regarding porous boron nitride nanosheets will be of great importance in searching new concept membrane for gas separation.
Keywords First-principles calculations Molecular dynamics simulations
Hexagonal boron nitride (h-BN) H2 separation
Transition-state Membrane science
目 次
第一章 绪论 - 2 -
1.1 引言 - 2 -
1.2 国内外纳米材料用于气体分离的研究进展 - 3 -
第二章 理论计算基础 - 5 -
2.1 第一性原理 - 5 -
2.2 密度泛函理论 - 6 -
2.3 Material Studio 与Vienna Ab–initio Simulation Package软件包介绍 - 7 -
2.3.1 Materials Studio - 7 -
2.3.2 Vienna Ab–initio Simulation Package - 8 -
第三章 结构设计及优化 - 9 -
第四章 计算模拟过程及参数设置 - 11 -
第五章 结果及其分析 - 13 -
总结和展望 - 20 -
致 谢 - 22 -
参考文献 - 23 -
第一章 绪论
1.1 引言
随着科技的进步和经济的飞速发展，伴随于此出现的却是越来越严重的环境问题，对于目前的主流能源煤、石油和天然气来说，燃烧时产生的硫化物与碳化物都对大气和环境有着不可逆转的危害。为此，人们开始寻找一种清洁的、可再生的绿色能源。风能、太阳能和氢能等都是目前人们所发现的新型清洁能源。
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