臺灣博碩士論文加值系統

本研究是以第一原理模擬軟體Dmol3探討矽烯吸附金屬原子之儲氫研究。其中本研究之矽烯所吸附之金屬原子為常見的鹼金屬(Li、Na、K)和鹼土金屬(Be、Mg、Ca)。本文所研究的矽烯吸附金屬原子之結構簡稱為Silicene-X結構，X為金屬原子的代稱(如Silicene-Li)。本文研究金屬原子裝飾矽烯之儲氫，因不會使氫分子解離，且平均吸附能(0.1~0.24eV)不高，屬於物理吸附。
本研究運用Dmol3軟體分析矽烯吸附個別金屬原子之儲氫結構以及各結構之儲氫重量百分比，是否達到美國能源局(Department of Energy US，DOE)在2017年所制定的標準值5.5wt%。最後本研究將探討個別的金屬裝飾Silicene-X結構之解吸附方式，本文使用加溫解吸附。
本研究結果分為三個部分進行探討：第一部分，是研究矽烯吸附金屬原子(Silicene-X結構)之最佳吸附位置。第二部分，是以第一部分研究結果(Silicene-X結構之最佳吸附位置)，接續進行吸附氫分子之儲氫研究。第三部分，是以第二部分研究結果(Silicene-X吸附一個氫分子)，進一步探討加熱解吸附方式。
本研究證實，只有Silicene-Na、Silicene-K、Silicene-Mg與Silicene-Ca的儲氫重量百分比超過美國能源局的儲氫標準值(5.5wt%)。此外本研究發現，在加溫解吸附方面，Silicene-Li、Silicene-Na、Silicene-K和Silicene-Ca的金屬原子經過500K加溫後存在漂移問題(僅0.26Å左右)，並不影響整體Silicene-X結構進行吸附、解吸附氫分子。然而Silicene-Be與Silicene-Mg其金屬原子經過500K加溫後其金屬原子幾乎無飄移問題。
綜上所述，Silicene-Na、Silicene-K、Silicene-Mg與Silicene-Ca因其儲氫重量百分比分別為6.863wt%、7.208wt%、5.903wt%和6.337wt%，超過美國能源局的儲氫標準值(5.5wt%)。此外也可適合應用於加溫進行解吸附氫分子，因此Silicene-Na、Silicene-K、Silicene-Mg與Silicene-Ca是(解)吸附氫分子的良好儲氫材料。

We investigate hydrogen storage on metal adatoms-decorated silicene used by the simulation tool of Dmol3 of the First-principles method. We select the metal which are common alkali metal (Li、Na、K) and alkaline earth metal (Be、Mg、Ca) for metal adatoms-decorated silicene. In this study, the structures of metal adatoms-decorated silicene, are called the structures of "Silicene-X", and the X is metal atoms (ex:Silicene-Li). The type of hydrogen adsorption is classified physical adsorption for the Silicene-X structure is classified physical adsorption since it has small average adsorption energies (0.1~0.24eV) and doesn't change the properties of the hydrogen molecules.
We study the “Silicene-X” structures for hydrogen storage and calculate their gravimetric density of hydrogen storage. Compared with the gravimetric density 5.5wt% of hydrogen storage standard value setting by the US Department of Energy (DOE) in 2017, and found which the Silicene-X structures are good hydrogen storage materials. Finally, we will discuss hydrogen storage of the “Silicene-X” structures using by heating desorption.
The structure of this thesis is divided into the third parts:
The first part is to study the best adsorption sites of metal adatoms-decorated silicene. In second part, we use the best adsorption site of Silicene-X from the results of the first part, and then study the adsorption behavier of hydrogen molecules for the Silicene-X structures. In third part, we study the structures of Silicene-X which had adsorbed one hydrogen molecule, to investigate their heating desorption of hydrogen molecules.
Our results demonstrated that the gravimetric densities of hydrogen storage in the Silicene-Na (6.863wt%), Silicene-K (7.208wt%), Silicene-Mg (5.903wt%) and Silicene-Ca (6.337wt%) structures are higher than the ones of the DOE’s standard value 5.5wt%. We found that in Silicene-Li, Silicene-Na, Silicene-K and Silicene-Ca structures there are metal-atom-drift problem in the process of heating desorption, but the metal atom only drifted about 0.26Å at 500K. Therefore, this problem doesn't affect adsorption and desorption of hydrogen molecules in Silicene-X structures. In Silicene-Be and Silicene-Mg, there are no metal-atom-drift problem at 500K in the process of heating desorption.
In summary, the gravimetric densities of hydrogen storage in Silicene-Na, Silicene-K, Silicene-Mg and Silicene-Ca are more than the DOE’s standard value (the gravimetric densities of hydrogen storage 5.5wt%), are 6.863wt%, 7.208wt%, 5.903wt% and 6.337wt%, respectively. In addition we found Silicene-Na, Silicene-K, Silicene-Mg and Silicene-Ca are also suitable for heating to desorption of hydrogen molecules. Therefore Silicene-Na, Silicene-K, Silicene-Mg and Silicene-Ca are good hydrogen storage materials which are applicable for (desorption) adsorption of hydrogen molecules.

中文摘要 I
Abstract II
致謝 IV
目錄 V
圖目錄 VII
表目錄 IX
第1章 緒論 1
1.1 氫能介紹 1
1.2 儲氫 3
1.3 研究目的 6
1.4 矽烯 7
1.5 參考文獻回顧 9
1.6 本文架構 12
第2章 基本理論 13
2.1 多電子系統理論(Many-electron system) 13
2.1.1 Born-Oppenheimer近似 (adiabatic approximation, BO近似) 14
2.1.2 哈特里近似 (Hartree approximation) 15
2.1.3 哈特里-福克近似 (Hartree–Fock approximation) 16
2.2 密度泛函理論 (Density Functional Theory, DFT) 17
2.2.1 Hohenberg-Kohn定理 (H-K定理) 17
2.2.2 Kohn-Sham 理論(K-S理論) 21
2.2.3 局部密度近似法 (Local Density Approximation, LDA) 23
2.2.4 廣義梯度近似法 (Generalized Gradient Approximation, GGA) 25
2.3 週期性系統 (Period system) 26
2.3.1 能帶結構 (Band structure) 27
2.3.2 能隙 (Band gap) 29
2.3.3 虛擬位能近似法 (Pesudopotential, PP) 30
2.4 自旋軌道耦合(spin orbit coupling, SOC) 32
2.5 分子動力模擬 (Molecular dynamics) 33
2.5.1 運動方程式 33
2.5.2 時間積分法 34
2.5.3 溫度修正 35
第3章 矽烯結構模型與模擬計算方法 37
3.1 矽烯建構 37
3.2 金屬原子選擇 38
3.3 金屬原子建模 39
3.4 矽烯吸附金屬原子的位置選擇 40
3.5 氫分子的建構 41
3.6 計算方法與軟體設定 42
3.7 數值分析 43
3.7.1 結合能(Binding energy) 43
3.7.2 吸附能(Adsorption energy) 43
3.7.3 儲氫重量百分比(gravimetric density, wt%) 44
第4章 結果與討論 45
4.1 各個Silicene-X結構的最佳吸附位置 45
4.1.1 結合能 47
4.1.2 矽烯結構變化 49
4.1.3 能帶結構變化 57
4.1.4 電荷轉移 58
4.1.5 最佳吸附位置 58
4.2 儲氫研究 59
4.2.1 吸附能 59
4.2.2 儲氫結構變化 63
4.2.3 金屬原子與氫分子之間的距離 69
4.2.4 氫-氫鍵的鍵長 69
4.2.5 儲氫重量百分比 70
4.3 解吸附研究 71
4.3.1 加溫解吸附 72
第5章 結論 79
參考文獻 81
附錄 89
A. 製氫 89
B. 應用 92
C. 電場解吸附 95

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