這次研究的分子是甲醛，而甲醛是醛類中最小分子量的醛，甲醛一般最常 見的用途是消毒和防腐劑甲醛主要用於有機合成、合成材料、塗料以及橡膠、 農藥等行業的生產製作，對甲醛的需求量也特別大，其中價格便宜且效果很好， 所以才會一直使用。本研究是在探討甲醛脫氫的機制和加入何種金屬原子可以最有效的降低反應能障，我們必須找出甲醛、過渡態、氫氣、一氧化碳的零點位能，為了要得知甲醛、過渡態、氫氣、一氧化碳的零點位能，所以我們使用的理論計算程式是Gaussian 09 計算軟體，利用Gaussian 09 計算後的結果來找zero-point energy (ZPE)的能量，同時也把output檔案在 GaussView 中開啟確認過渡態的振動模式和虛頻是否正確，最後在本次甲醛產生氫氣所使用催化劑的研究當中，我們可以找出Gaussian 09 計算軟體的結果，若使用鉀單一金屬原子可以最有效的降低活化能，降低了24.38 (kcal/mol) 的活化能，相對於其他單一金屬是最有效的降低反應所需要的能量，同時動力學分析結果顯示在273-3000 K範圍內加入鉀金屬原子擁有最快的反應速率，另外在Fukui function也證實出加入鉀金屬原子的反應中，碳原子的fk-數值最小，可以最有效的使氫氣脫離。
The molecule studied in this research is formaldehyde, which is the smallest molecular weight aldehyde. Formaldehyde is commonly used for disinfection and as a preservative. It is primarily used in industries such as organic synthesis, synthetic materials, coatings, rubber, and pesticides. There is a high demand for formaldehyde due to its low cost and effectiveness. This research aims to explore the mechanism of formaldehyde dehydrogenation and identify which metal atoms can most effectively reduce the reaction energy barrier. We need to determine the zero-point energies of formaldehyde, transition state, hydrogen gas, and carbon monoxide. To obtain these values, we used the Gaussian 09 computational software, which calculates the zero-point energy (ZPE) based on the results from Gaussian 09. We also used GaussView to verify the vibrational modes and imaginary frequencies of the transition state from the output files. In the study of catalysts used in formaldehyde hydrogen generation, we found that using a single potassium metal atom can most effectively reduce the activation energy by 24.38 kcal/mol compared to other single metals. This indicates that potassium is the most efficient in reducing the energy required for the reaction. The kinetic analysis results show that the addition of potassium metal atoms exhibits the fastest reaction rate within the range of 273-3000 K. Additionally, the Fukui function confirms that in the reaction involving the addition of potassium metal atoms, the carbon atom has the smallest fk- value, leading to the most efficient release of hydrogen gas.
