UiO-66為具有許多優秀性質的金屬有機框架材料，其優異的性質如: 高表面積、高孔隙率、熱穩定性、水穩定性。而UiO-66能透過製造缺陷或是官能基化的改質使其化學及物理性質改變，在不同領域所需的特性得到有效的調整，此可調性深受研究所喜愛，在此我們利用UiO-66作為催化劑進行析氫反應(hydrogen evolution reaction, HER)。 本研究使用模擬計算手法，利用蒙地卡羅法(Monte Carlo simulations)及密度泛函理論(density functional theory)討論胺官能化對UiO-66表面的析氫反應有何影響，以及鉑的摻雜是否能再更近一步增進析氫反應的表現，討論HER反應發生時的機制與變化。結果顯示，胺官能化的UiO-66能提供更多的氫吸附點位，並增強氫在表面的吸附能力，藉由這些方式有效的提升析氫反應的活性，而鉑的摻雜對析氫反應的強化更為顯著，除了既有的有機金屬框架結構，鉑金屬本身也有析氫的能力，並透過有機金屬框架的分散作用，在少量的鉑使用量即可達到催化的效果。 ;UiO-66 is a kind of metal organic framework (MOF) material with many excellent properties, such as high surface area, high porosity, thermal stability, and water stability. Another feature of UiO-66 is that it can change the properties by manufacturing defects or modification of functional group for the required characteristics in different fields. This tunability make UiO-66 popular in researches. We use UiO-66 as a catalyst for hydrogen evolution reaction (HER) in this study. This study uses Monte Carlo simulations and density functional theory (DFT) to discuss the effect of amine functionalization on the hydrogen evolution reaction on the surface of UiO-66, and whether platinum doping can improve the performance of the hydrogen evolution reaction by investigating mechanism. The results show that UiO-66-NH2 can provide more hydrogen adsorption sites and enhance the adsorption of hydrogen on the surface. The amine-functionalized can effectively improve the activity of hydrogen evolution reaction. Platinum doping also promotes the hydrogen evolution reaction. Besides to the existing MOF structure, platinum metal itself also has the ability to evolve hydrogen. On the other hand, the catalysis reaction can be achieved with a fewer amount of platinum through dispersion effect of MOF.
