本篇論文是以程式控溫反應/脫附(Temperature-Programmed Reaction/Desorption，TPR/D)、反射式吸收紅外光譜(Reflection-Absorption Infrared Spectroscopy，RAIRS)和X光光電子能譜(X-ray Photoelectron Spectroscopy，XPS)探討超高真空系統中1氫-吡唑在Cu(100)及O/Cu(100)表面上的反應。1氫-吡唑在無氧Cu(100)表面下，TPR/D實驗中顯示C3H4N2的多層分子性脫附溫度在210 K。得到的產物主要有H2、CH3CN、HCN、N2，脫附範圍在520 K-800 K。RAIRS實驗我們推測250 K時，母分子已經分解，已無法偵測到母分子吸附峰訊號。此外，並沒有測到C≡N的吸收訊號。由XPS的資訊我們得知C3H4N2分子中的N-H鍵在120 K時已經有少部份斷鍵，當溫度升溫至250 K則N-H鍵大部分都已斷鍵，直到520 K五元環破裂並產生許多高溫產物脫附。有氧表面的TPR/D實驗除了生成與無氧條件下相同的產物之外，也偵測到H2O、CO、CO2的產生，其脫附範圍則在430 K-800 K。RAIRS實驗在溫度480 K下有偵測到C≡N亦或是C=C=N的吸收訊號，位置在2171 cm-1。XPS得知溫度達480 K後有部分的C-N斷裂，980 K時C-N鍵訊號消失，只能在表面偵測到殘碳的訊號。

Thermal chemistry of 1H-pyrazole(C3N2H4) on Cu(100) single crystal, and oxygen-precovered Cu(100) surfaces (O/Cu(100)) has been studied with temperature-programmed reaction/desorption (TPR/D) and reflection-absorption infrared spectroscopy (RAIRS) and X-ray photoelectron spectroscopy (XPS). When 1H-pyrazole molecules are adsorbed on Cu(100) at 120 K, most of them remain intact. As the surface temperature increases, the multilayers of 1H-pyrazole desorbed at ~210 K. Meanwhile, 1H-pyrazole on Cu(100) can undergo N-H bond scission and result in an aromatic intermediate (C3N2H3), which is evidenced by our RAIRS and XPS experimental results. Upon heating to ~520 K, the five-membered-ring of the intermediate begins to decompose to form CH3CN, HCN and N2, with residual C atoms left on the surface. The presence of preadsorbed oxygen leads to the decrease of the energy barrier regarding to decomposition of the five-membered-ring. On O/Cu(100), the products and surface intermediates detected from C3H4N2 dissociation are similar to those of clean surface. However, a broad desorption peak of H2O is observed at 467 K on O/Cu(100). Besides, we detected an infrared peak at 2171 cm-1 , being assigned as the stretching mode of C≡N or C=C=N.

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