臺灣博碩士論文加值系統

先將找到Pd Nanowire 中對於NO2、NO、N、O比較好的吸附位置，
以供之後分解後原子位置擺放的參考，再找出最佳的吸附分解路徑，
希望能夠利用找到一個對NO2來說較好的吸附分解路徑，
藉以提供一些新的觀點給做實驗的人。
最後再將Pd Nanowire之中最好的路徑裡面有作用到的Pd取代成Ni 做成雙金屬 藉此比較看看有無更好的能障及吸附能
再藉由電荷分析來找出兩種材料的差異。

Our calculations with spin-polarized density functional theory was carried out to characterize the adsorption and dissociation of NO2 molecule on the Pd and Ni@Pd nanowire, which are combine with 22 Pd and 6Ni@16Pd. The molecular structures and adsorbate/substrate interaction energies of NO2/Pd, NO /Pd, N/Pd ,O/Pd and NO2/Ni@Pd, NO / Ni@Pd, N/ Ni@Pd, O/ Ni@Pd configurations were predicted. It was shown that the barriers for the stepwise NO2 dissociation reaction for Pd, NO2(a), are -21.99 kcal/mol àNO(a)+O(a), are -48.08 kcal/mol (for NO-O bond activation the barriers are 15.52 kcal/mol), àN(a)+2O(a), are -30.07 kcal/mol (for N-O bond activation the barriers are 53.52 kcal/mol), for Ni@Pd, NO2(a), are -34.31 kcal/mol àNO(a)+O(a), are -78.53 kcal/mol (for NO-O bond activation the barriers are 3.98 kcal/mol), àN(a)+2O(a), are -89.08 kcal/mol (for N-O bond activation the barriers are 40.96 kcal/mol). It shows that the adsorption and dissociation of NO2 molecule of Ni@Pd nanowire is better than Pd nanowire.

第一章 1
§1-1英文摘要..............................................................
§1-2緒論..................................................................
第二章 理論以及計算方法...................................................6
§2-1 本文所用的理論及計算方法............................................
§2-2 密度泛函理論(Density functional theory).............................
§2-3 局部密度近似法(Local density approximation, LDA) 與廣義梯度近似法
(Generalized gradient approximation, GGA)................................12
§2-4 VASP (Vienna ab-initio simulation package).........................1
§2-5 空間週期性.........................................................1
§2-6 Born-Oppenheimer approximation（又稱絕熱近似法）...................1
§2-7 變分定理（Variation theorem）.......................................2
§2-8 布洛赫定理（Bloch theorem）.........................................2
§2-9 虛位勢（Pseudopotential）...........................................2
第三章 結果與討論........................................................26
§3-1 Pd Nanowire 及Ni@Pd nanowire參數選擇以及結構化的特性的探討.........2
§3-1.1 由Pd nanowire 的結構探討論........................................2
§3-2 NO2, NO, N和O吸附在Pd nanowire 的吸附結構探討......................2
§3-2.1NO2分子在Pd nanowire上的吸附結構與能量的探討.......................2
§3-2.2NO分子在Pd nanowire上的吸附結構與能量的探討........................3
§3-2.3N,O在Pd nanowire上的吸附結構與能量的探討...........................4
§3-3 NO2分子在Pd nanowire 上的分解反應..................................4
§3-3.1 NO2在Pd nanowire上的分解反應機構研究..............................4
§3-4 NO2在Ni@Pd nanowire上的分解反應機構研究............................5
§ 3-5 NO2?在Pd nanowire及Ni@Pd nanowire分解路徑的charge density difference
探討及Bader charge 分析..................................................63
§ 3-6 Pd Nanowire 及Ni@Pd Nanowire的比較................................6
第四章 結論..............................................................72
參考文獻.................................................................73

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