CO2藉由催化劑轉換成其他種類的可用化合物一直是科學家研究的目標。下一代的CO2催化劑重點在於利用太陽能將其還原於p型奈米半導體電極，如此可改善一般催化劑系統內需要犧牲電子給體，最終導致耗盡而中止的限制。而化合物與p型奈米半導體電極之間的結合為一研究重點。
我們藉由設計出p型半導體NiO cluster，先對其做三種anchoring groups分子的優化構型，分別是HCOOH、H3PO3、HCSSH，並探討他們的結構、吸附能等性質。接著將上述的三個分子 接上由Rochford教授所提供含有釕及錸金屬的化合物作為光敏劑，其中分別含有8-oxyquinoline(8-OQN)與bipydine(bpy)作為ligands，研究其吸收光譜、幾何結構等性質。最後我們將催化劑、anchoring groups、NiO cluster全部結合，模擬出一組p型半導體結合光敏劑的部分，並且站在分子和NiO cluster表面的overlap程度的觀點，判斷最好的anchoring group。

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