Zhang Zhiwei, Wang Fumin, Zaman Muhammad, Zhu Bingxin, Qin Yang, Shen Qi, Shi Jinhua, Li Yongwang, Wang Zheng, Liu Qingzhao, Liu Shuai, Li Guobing, Zhang Xubin
School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.
Department of Chemical Engineering, Pakistan Institute of Engineering and Applied Sciences (PIEAS), Islamabad 45650, Pakistan.
J Colloid Interface Sci. 2025 Jan;677(Pt A):895-908. doi: 10.1016/j.jcis.2024.07.251. Epub 2024 Jul 31.
5-methyl-2-hexanone is used as a versatile polymerization solvent for industrial preparation processes of bulk and fine chemicals. An efficient catalyst, Pd/γ-AlO, is reported for the preparation of 5-methyl-2-hexanone by selective hydrogenation of 5-methyl-3-hexen-2-one. The catalyst exhibits remarkable activity and selectivity even at atmospheric pressure and low temperature (1 atm, 80 °C). The influence weight of reaction conditions on the reaction process was obtained through the Artificial Neural Network model, which were reaction pressure, reaction temperature and liquid hourly space velocity in order. The reaction kinetics and mechanism of 5-methyl-2-hexanone preparation by hydrogenation over Pd/γ-AlO catalyst were investigated. The hydrogenation reaction pathway of 5-methyl-3-hexen-2-one was obtained by using Density functional theory calculations, and the mechanism of selective hydrogenation of CC double bonds and CO double bonds was revealed. A kinetic model based on the LHHW model assumption was also proposed and compared with experimental results demonstrating good predictability.
5-甲基-2-己酮被用作工业制备大宗化学品和精细化学品的通用聚合溶剂。据报道，一种高效催化剂Pd/γ-AlO可用于通过5-甲基-3-己烯-2-酮的选择性氢化制备5-甲基-2-己酮。即使在常压和低温（1个大气压，80℃）下，该催化剂也表现出显著的活性和选择性。通过人工神经网络模型获得了反应条件对反应过程的影响权重，依次为反应压力、反应温度和液时空速。研究了在Pd/γ-AlO催化剂上氢化制备5-甲基-2-己酮的反应动力学和机理。通过密度泛函理论计算得到了5-甲基-3-己烯-2-酮的氢化反应途径，揭示了碳碳双键和碳氧双键的选择性氢化机理。还提出了一种基于LHHW模型假设的动力学模型，并与实验结果进行了比较，结果表明该模型具有良好的预测性。
