金属包封ZSM-5由甲醛和丙烯形成3-丁烯-1-醇的密度泛函理论研究

Q3 Biochemistry, Genetics and Molecular Biology

Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI:10.33435/TCANDTC.429557

T. Selvaraj, R. Rajalingam, V. Balasubramanian

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引用次数: 0

摘要

羰基-烯反应是一种重要的有机反应，它涉及C-C键的形成。本文用密度泛函理论解释了在ZSM-5分子筛(金属-ZSM-5)上交换Ni 2+、Pd 2+和Pt 2+催化HCHO与丙烯形成C-C键的可能性。Pt-ZSM-5表现出比目前报道的其他金属- zsm -5更好的活性，这是由于铂和甲醛之间的高电荷转移。

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Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study

Carbonyl-ene reaction, which involves C-C bond formation, is an essential organic reaction. Here, we explained the possibility of the C-C bond formation between HCHO and propene catalyzed with Ni 2+ , Pd 2+ , and Pt 2+ exchanged on ZSM-5 zeolite (metal-ZSM-5) by density functional theory. Pt-ZSM-5 exhibits a better activity than other metal-ZSM-5 reported in present work due to high charge transfer among the platinum and formaldehyde.

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来源期刊

Turkish Computational and Theoretical Chemistry Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (miscellaneous)

CiteScore

2.40

自引率

0.00%

发文量