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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])
ISSN2041-1723
EISSN2041-1723
卷号16期号:1
发表状态已发表
DOI10.1038/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.

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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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