利用理論計算來探討二氧化氮在純 Pd 和 Ni及Pd合金的奈米線上的吸附過程與分解反應

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Title:	利用理論計算來探討二氧化氮在純 Pd 和 Ni及Pd合金的奈米線上的吸附過程與分解反應
Authors:	周冠行
Contributors:	化學系
Keywords:	鈀 Pd 鎳 Ni 奈米線 Nanowire 二氧化氮 NO2 吸附 Adsorption 分解 Dissociation
Date:	2012
Issue Date:	2012-10-11 10:52:03 (UTC+8)
Abstract:	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.
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