A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster

R. Pis Diez; A. H. Jubert

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A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster

机译：分子筛上乙烷的氢交换和脱氢反应的过渡态的拓扑研究

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The transition states of the hydrogen exchange and dehydrogenation reactions of ethane on a zeolite acid site are calculated using the density functional theory and analyzed with the atoms-in-molecules method. The transition state for the hydrogen exchange reaction is characterized by a slightly ionic interaction between a distorted H-ethonium structure, C_2H_7~+, and a negatively charged zeolite cluster. No free carbocation is found. The dehydrogenation reaction, on the other hand, shows a transition state with three well-defined fragments, namely, an ethyl cation, C_2H_5~+, a negatively charged zeolite cluster, and a H_2 pseudomolecule, in which the H-H bond is somewhat larger than the equilibrium value in H_2. The interaction between those fragments can be described as a closed-shell one, typical of rather ionic systems.

机译：使用密度泛函理论计算乙烷在沸石酸位上的氢交换和脱氢反应的过渡态，并使用分子中原子方法进行分析。氢交换反应的过渡态的特征在于，扭曲的H-乙烯结构C_2H_7〜+与带负电的沸石簇之间存在轻微的离子相互作用。找不到游离碳正离子。另一方面，脱氢反应显示出具有三个明确定义的片段的过渡态，即乙基阳离子，C_2H_5〜+，带负电荷的沸石簇和H_2假分子，其中HH键比H_2中的平衡值。这些片段之间的相互作用可以描述为一种封闭的壳，这是相当离子的系统的典型特征。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第13期|共6页
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R. Pis Diez; A. H. Jubert;
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中图分类物理化学（理论化学）、化学物理学;
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1. A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster [J] . R. Pis Diez, A. H. Jubert The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第13期

机译：分子筛上乙烷的氢交换和脱氢反应的过渡态的拓扑研究
2. Activation of Small Alkanes in Ga-Exchanged Zeolites: A Quantum Chemical Study of Ethane Dehydrogenation [J] . M. V. Frash, R. A. van Santen The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第11期

机译：Ga交换沸石中小链烷烃的活化：乙烷脱氢的量子化学研究
3. Quantum Chemical Calculation of the Catalytic Reaction of Ethane Dehydrogenation on Gallium Oxide-Hydroxide Binuclear Clusters in Oxidized GaO/ZSM-5 Zeolite [J] . Kuzmin IV, Zhidomirov GM, Solkan VN, Kinetics and catalysis . 2009,第5期

机译：GaO / ZSM-5分子筛中氧化镓-氢氧化双核簇上乙烷脱氢催化反应的量子化学计算
4. Coupling Alkane Dehydrogenation with Hydrogenation Reactions on Cation-Exchanged Zeolites [C] . Wei li, Sara Y. Yu, Enrique Iglesia International congress on catalysis;ICC . 2000

机译：阳离子交换沸石上烷烃脱氢与加氢反应的耦合
5. Applications of laser-ion beam photodissociation for the study of diene systems and a study of the ion-molecule chemistry of ionic transition metal cluster fragments by ligand exchange reactions. [D] . Sellers-Hann, Mary Linda. 1989

机译：激光-离子束光解离在二烯体系研究中以及通过配体交换反应研究离子过渡金属簇片段的离子分子化学的应用。
6. Active sites for tandem reactions of CO2 reduction and ethane dehydrogenation [O] . Binhang Yan, Siyu Yao, Shyam Kattel, 2018

机译：二氧化碳还原和乙烷脱氢串联反应的活性位
7. In-Exchanged CHA Zeolites for Selective Dehydrogenation of Ethane: Characterization and Effect of Zeolite Framework Type [O] . Zen Maeno, Xiaopeng Wu, Shunsaku Yasumura, 2020

机译：用于选择性脱氢的乙烷的选择性脱氢，表征和沸石框架型

A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster

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