Selective Hydrogenation of Crotonaldehyde on SiO2-Supported Pt Clusters: A DFT Study
文献类型：期刊论文
| 作者 | Song, Yang2; Hu, Chaoquan1,2; Li, Chang2; Ma, Meng2 |
| 刊名 | Advanced Theory and Simulations
 |
| 出版日期 | 2022-10-01 |
| 卷号 | 5期号:10 |
| 关键词 | Density functional theory - Free energy - Hydrogenation - Nanoclusters - Probability density function - Product design - Silicon |
| DOI | 10.1002/adts.202200205 |
| 英文摘要 | 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 SiO2-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. 漏 2022 Wiley-VCH GmbH. |
| 学科主题 | Silica |
| 项目编号 | This work is financially supported by the National Natural Science Foundation of China (NSFC) under grant no. 22078328. |
| 出版者 | John Wiley and Sons Inc |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61184]  |
| 作者单位 | 1.State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 2.Nanjing IPE Institute of Green Manufacturing Industry, Jiangsu, Nanjing; 211135, China |
| 推荐引用方式 GB/T 7714 | Song, Yang,Hu, Chaoquan,Li, Chang,et al. Selective Hydrogenation of Crotonaldehyde on SiO2-Supported Pt Clusters: A DFT Study[J]. Advanced Theory and Simulations,2022,5(10). |
| APA | Song, Yang,Hu, Chaoquan,Li, Chang,&Ma, Meng.(2022).Selective Hydrogenation of Crotonaldehyde on SiO2-Supported Pt Clusters: A DFT Study.Advanced Theory and Simulations,5(10). |
| MLA | Song, Yang,et al."Selective Hydrogenation of Crotonaldehyde on SiO2-Supported Pt Clusters: A DFT Study".Advanced Theory and Simulations 5.10(2022). |
入库方式： OAI收割
来源：过程工程研究所
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