巴豆醛
密度泛函理论
选择性
催化作用
星团(航天器)
产品(数学)
计算化学
化学
材料科学
纳米技术
有机化学
计算机科学
几何学
数学
程序设计语言
作者
Yang Song,Chaoquan Hu,Chang Li,Meng Ma
标识
DOI:10.1002/adts.202200205
摘要
Abstract The selective hydrogenation of crotonaldehyde has gained considerable attention owing to its industrial applications for producing fine chemicals. Understanding the hydrogenation mechanism from density functional theory (DFT) calculations can provide insights for designing catalysts with high selectivities toward the target products. Among contemporary theoretical investigations of the hydrogenation, the calculated selectivities are not in agreement with the experimental results. Herein, a SiO 2 ‐supported Pt nanocluster is developed, and it is used to investigate the selective hydrogenation of crotonaldehyde. The nanocluster model is used to obtain free energy barriers from DFT calculations, and these are used to build a microkinetic model. The theoretical selectivity values for the products are in agreement with the experimental results. According to the density of state analysis, this is directly attributed to the more accurate d‐band width from the Pt cluster. The contribution of each step to the final product is identified and can be used to intensify the process of generating the target product.
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