為了應對全球變暖和氣候變化，如何消除溫室氣體是一個不可避免的問題。其中，甲醇的轉化反應是開發新能源的關鍵問題，而許多研究已經證實，二氧化鈦可以作為一種光觸媒材料。此外甲醇是代表一類最簡單的有機分子，對甲醇轉化的研究可以為開發新的能源資源提供新的思路。因此，它通常被認為是有機分子光催化反應的原型。 在本研究中，我們建立TiO2的銳鈦礦結構模型，並通過接枝氧化鐵（也稱為FeO原子團簇）來改質材料（101）表面，以研究光催化反應的機制。此外我們預計表面改質可能會有降低TiO2的能帶間隙等效果，並促進電子在可見光而非紫外光照射下遷移發生光催化反應。我們利用密度函數理論(density functional theory)找到了甲醇TiO2表面的吸附點。通過DFT計算，可以得到甲醇的穩定吸附位點與吸附能量。同樣地，也可以研究和討論甲醇到甲醛的催化分解反應路徑與進行其中的過渡態計算。 ;In response to global warming and climate changes, how to eliminate greenhouse gases is an unavoidable problem. Among them, the conversion reaction of methanol is the key issue for the development of new energy resources while many studies have confirmed that titanium dioxide (TiO2) can act as a photocatalyst. Moreover, methanol is a molecule representing a class of simplest organic molecules and the investigation of methanol conversion can provide new ideas for the development of new energy resources. As a result, it is often considered as a prototype for the photocatalytic reaction of organic molecules. In this work, we built the TiO2 anatase structure and modified the (101) surface by grafting the iron oxide also known as Fe clusters in order to investigate the mechanism of photocatalytic reaction. In addition, we expect that surface modification might decrease the band gap of TiO2 and facilitate the migration of electrons under irradiation of visible light rather than ultraviolet light. Furthermore, we find the adsorption site of methanol on TiO2 surface using density function theory (DFT). Through the DFT calculation, the adsorption energy of methanol could be obtained. Accordingly, the pathway of decomposition reaction for methanol to formaldehyde and the calculations transition state can also be investigated and discussed.
