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ShanghaiTech University Knowledge Management System
Discovery of ketene/acetyl as a potential receptor for hydrogen-transfer reactions in zeolites | |
2025-01-29 | |
发表期刊 | NATURE COMMUNICATIONS (IF:14.7[JCR-2023],16.1[5-Year]) |
ISSN | 2041-1723 |
EISSN | 2041-1723 |
卷号 | 16期号:1 |
发表状态 | 已发表 |
DOI | 10.1038/s41467-024-55514-1 |
摘要 | Hydrogen-transfer is the primary process responsible for elevating the degree of unsaturation of intermediates in zeolite-catalyzed methanol-to-hydrocarbon reactions, with olefins serving as the typical receptor and alkanes being produced as the by-product. Intriguingly, the introduction of CO was shown to suppress the selectivity of alkanes and enhance the production of aromatics, yet microscopic understanding of this phenomenon remains elusive. Here, based on ab initio molecular dynamics simulations and free energy sampling methods, we discover a non-olefin-induced hydrogen-transfer reaction in the presence of CO, with ketene/acetyl emerging as a more suitable hydrogen-transfer receptor than olefins. This predominant route enhances the degree of unsaturation of olefins without generating additional alkanes, and the produced dienes and acetaldehyde could further contribute to the formation of aromatics. Moreover, we construct a general mechanism applicable to a series of CO-coupled aromatics synthesis reactions, offering distinctive insights and strategies for the optimization of efficiency. |
URL | 查看原文 |
收录类别 | SCI |
语种 | 英语 |
资助项目 | National Natural Science Foundation of China (National Science Foundation of China)[ |
WOS研究方向 | Science & Technology - Other Topics |
WOS类目 | Multidisciplinary Sciences |
WOS记录号 | WOS:001410925600013 |
出版者 | NATURE PORTFOLIO |
文献类型 | 期刊论文 |
条目标识符 | https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/487141 |
专题 | 物质科学与技术学院 物质科学与技术学院_PI研究组_杨波组 物质科学与技术学院_硕士生 |
通讯作者 | Yang, Bo |
作者单位 | ShanghaiTech Univ, Sch Phys Sci & Technol, 393 Middle Huaxia Rd, Shanghai, Peoples R China |
第一作者单位 | 物质科学与技术学院 |
通讯作者单位 | 物质科学与技术学院 |
第一作者的第一单位 | 物质科学与技术学院 |
推荐引用方式 GB/T 7714 | Guo, Zhichao,Chen, Qingteng,Liu, Jian,et al. Discovery of ketene/acetyl as a potential receptor for hydrogen-transfer reactions in zeolites[J]. NATURE COMMUNICATIONS,2025,16(1). |
APA | Guo, Zhichao,Chen, Qingteng,Liu, Jian,&Yang, Bo.(2025).Discovery of ketene/acetyl as a potential receptor for hydrogen-transfer reactions in zeolites.NATURE COMMUNICATIONS,16(1). |
MLA | Guo, Zhichao,et al."Discovery of ketene/acetyl as a potential receptor for hydrogen-transfer reactions in zeolites".NATURE COMMUNICATIONS 16.1(2025). |
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