第一原理探討乙醛分子於氧化鋅團簇[(ZnO) | 食品添加物合法業者資訊網

由葉丞豪著作·2020—第一原理計算；氧化鋅團簇；乙醛；Aldol縮合反應；First-principlecalculation；ZnOcluster；Acetaldehyde；Aldolcondensation.

Zinc Oxide was an efficient catalyst for the aldol or Knoevenagel condensation reaction and could also be applied as the sensor for detecting alcohol or aldehyde. In this work, we performed first-principles calculations to investigate the adsorption of acetaldehyde molecules on (ZnO)_(12) cluster and the possible reaction mechanisms of their C-C condensation reactions. First, in the adsorption of acetaldehyde molecule, acetaldehyde can adsorb on the (ZnO)_(12) cluster via its lone pair electrons to interact with zinc atoms on the (ZnO)_(12) cluster. By mean of the Van der Waals interaction correction, the acetaldehyde molecule can possess the adsorption energy of around -0.60 to -0.73 eV on the (ZnO)_(12) cluster. In addition, in the conversion reaction of acetaldehyde, we consider that acetaldehyde and acetaldehyde can perform Aldol condensation reaction by themselves, and the activation energy of the first C-H dehydroge...