臺灣博碩士論文加值系統

本研究係利用第一原理(ab initio)計算密度泛函計算含有雙孔空位缺陷(Vacancy defect)、肆孔空位缺陷以及陸孔空位缺陷的碳微環C360和C420結構。藉由氫分子與含有缺陷之碳微環儲氫結構之交互作用能，分析氫分子經由空位缺陷進入碳微環儲氫結構所需之能障，找尋能有效降低穿越碳微環能障的結構。含有空位缺陷的碳微環C360結構中，能障最低的結構為具有肆孔空位缺陷之碳微環C360結構，氫分子經由路徑ε穿過碳微環C360表面之空位缺陷所需能量為3.69 eV。另外，含有空位缺陷的碳微環C420結構中，能障最低的結構為具有雙孔缺陷之碳微環C420結構，氫分子經由路徑η進入儲氫結構穿過碳微環C420表面之空位缺陷所需能量趨近於1.49 eV。

This work examined the structures of C360 and C420 carbon nanotorus that passes two-, four-, and six-vacancy defects by using ab initio calculations. By analyzing the energy barrier for molecular hydrogen to get a physical absorption to C360 and C420 carbon nanotorus the most favorable structure for C360 and C420 being used as a hydrogen storage material could be proposed.The results revealed that C360 carbon nanotorus with four-vacancy defects provided the lowest energy barrier at 3.69 eV, allowed molecular hydrogen to reach vacancy defect via path ε.For C420, the lowest energy barrier was obtained as hydrogen passed through C420 with two-vacancy defects via path η, which was approximately 1.49 eV.

致謝 i
摘要 ii
Abstract iii
目錄 iv
表目錄 v
圖目錄 vi
第一章 緒論 1
1-1前言 1
1-2研究動機與目的 2
1-3論文架構 2
第二章 背景介紹與文獻回顧 4
2-1奈米碳管簡介 4
2-2碳微環簡介 5
2-3空位缺陷(Vacancy defects) 7
2-5碳微環之儲氫研究 10
第三章 理論計算與方法 19
3-1前言 19
3-2 Hohenberg-Kohn Theorem[49] 20
3-3 Generalized Gradient Approximation[50] 21
3-4膺勢[53] 22
3-5過渡態理論[54] 22
第四章 多孔空位缺陷之碳微環C360儲氫結構 25
4-1前言 25
4-2計算設定與模型建構 25
4-3結果與討論 27
4-4結論 30
第五章 多孔空位缺陷之碳微環C420儲氫 53
5-1前言 53
5-2計算設定與模型建構 53
5-3結果與討論5 5
5-4結論 58
第六章 總結論 82
參考文獻 83

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