In recent years, the production of acetaldehyde with rich raw materials still has high research value. A series of Zn-HPW/AC catalysts with a Zn–O₄ configuration were prepared to solve the problems of easy loss of active components and carbon accumulation of Zn-based catalysts in the reaction. The characterization results showed that the phosphotungstic acid (HPW) ligands effectively promoted Zn species dispersion, provided more acid sites, mitigated the loss of Zn, and improved the carbon deposition resistance of the catalyst. The density functional theory (DFT) calculation further confirmed that the water molecules preferentially adsorb on the surface of the catalyst to promote the dissociation of water molecules, and the H of dissociation from water molecules and Zn forms the most stable Zn–OH configuration, which is the main active center of the reaction. Meanwhile the –OH dissociated from water molecules is adducted with C₂H₂, while H reduces the catalyst, and the original H atoms in the ligand catalyst further participate in the reaction to realize the catalytic cycle. This provides a new idea for the development of green catalysts for acetylene hydration.

中文翻译：

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用于乙炔水合的碳载 Zn-HPW 配体催化剂


近年来，原料丰富的乙醛生产仍具有较高的研究价值。为了解决Zn基催化剂在反应中活性组分易损失和积碳的问题，制备了一系列Zn-O ₄构型的Zn-HPW/AC催化剂。表征结果表明，磷钨酸（HPW）配体有效促进了Zn物种分散，提供了更多的酸位，减少了Zn的损失，提高了催化剂的抗积碳能力。密度泛函理论（DFT）计算进一步证实，水分子优先吸附在催化剂表面，促进水分子解离，水分子解离的H与Zn形成最稳定的Zn-OH构型，是反应的主要活性中心。同时水分子解离的-OH与C ₂ H ₂加合，同时H还原催化剂，配体催化剂中原有的H原子进一步参与反应，实现催化循环。这为乙炔水合绿色催化剂的开发提供了新思路。