| 摘要: | 此篇是利用Vienna Ab-intio Simulation Package (VASP)來探討N2於W(111)Surface上之吸附、氫化和分解反應，其中在N2的吸附位置上我們找到許多種的吸附方法，如Top、Bridge和Hollow等等的位置，得到結構最好的為(SB-W3,6-η2-N,N)，其吸附能量為-14.21 kcal/mol。
而在N2的斷鍵過程中，因N2鍵的鍵強相當強所以我們選擇了兩條路徑讓N2進行，一是N2直接進行斷鍵，另一條是N2氫化，發現N2氫化的活化能低於斷鍵的活化能；形成N2H也可以進行直接斷鍵或再氫化形成N2H2，也可以發現N2H氫化的能這是低於直接斷鍵的能障的；形成N2H2時也可以選擇斷鍵或氫化，但發現N2H2直接斷鍵時活化能已經低於氫化時的活化能，形成產物NH+NH
最後也做了對W(111)表面（ELF，Electron Localization Function）的研究發現我們實驗吸附結構的結果相符合，W(111)表面電子較集中於原子和原子之間，所以在分子或原子吸附在表面時通常會以Bridge的方式吸附在W(111)的表面上。
This article is to discuss adsorption and decomposition reaction of hydrogen on the N2 in W(111) surface, we find many kinds of adsorption in the N2 adsorptive position by using Vienna Ab-intio Simulati on Package (VASP).
In adsorptive sites of N2, we find many adsorptive ways. For example Top, Bridge, Hollow and another sites. The best structure we get is (SB-W3,6-η2-N,N), and its adsorption energy is -14.21 kcal/mol.
Because the bond strength of N2 bond is too strong in the bond breaking process of N2, we choose two paths. One is to make N2 proceed bond scission directly, and the other isN2hydrogenation, we realize that N2 activation energy of hydrogenation is lower than the activation energy of the bond breaking;Forming the N2H, we can also do the bond breaking directly or the Hydrogenation N2H2. This N2H hydrogenation is lower than direct bond breaking energy barrier. When N2H2 is formed, it can either choose to bond breaking or oxidize. However When N2H2 has directly bond breaking, activation energy is lower than the oxidization, It formed a new product NH + NH.
In the end, we also make a research about W(111) surface（ELF，Electron Localization Function）. In this research, we find that corresponds with our experiment result of adsorptive structure. The electronic of W(111) surface congregate between atoms and atomic. When molecular or atom adsorb on the surface, it usually adsorb in W(111) surface by using the way of Bridge. |
