| 摘要: | 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. |
