NaxBi4簇与HCl (x = 1,2)气相反应的分子轨道研究

Q4 Chemical Engineering

分子催化 Pub Date : 1994-08-12 DOI:10.1016/0304-5102(94)00060-3

R.Pis Diez, M.P. Iñiguez

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引用次数: 0

摘要

采用扩展h ckel计算方法研究了Na2Bi4、NaBi4和Bi4簇以及原子Na与HCl的反应。我们发现Bi4片段作为Na与HCl反应的“电荷转移催化剂”，削弱了HCl键。我们的研究结果表明，与NaBi4相比，Na2Bi4簇具有更高的反应活性，Bi4与HCl反应的排斥性状态和Na与HCl反应的“热力学”障碍。这些事实与实验结果很吻合。

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Molecular orbital study of the gas phase reaction of NaxBi4 clusters with HCl (x = 1,2)

Extended Hückel calculations are performed to study how Na₂Bi₄, NaBi₄ and Bi₄ clusters and atomic Na react with HCl. We find that Bi₄ fragments act as “charge transfer catalysts” for the reaction of Na with HCl, weakening the HCl bond. Our results point to a higher reactivity of the Na₂Bi₄ cluster compared with NaBi₄, a repulsive state characterizing the reaction of Bi₄ with HCl and a “thermodynamic” impediment for the reaction of Na with HCl. These facts are in good agreement with experimental results.

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来源期刊

分子催化 Chemical Engineering-Catalysis

CiteScore

1.50

自引率

0.00%

发文量

2959

期刊介绍： Journal of Molecular Catalysis (China) is a bimonthly journal, founded in 1987. It is a bimonthly journal, founded in 1987, sponsored by Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, under the supervision of Chinese Academy of Sciences, and published by Science Publishing House, which is a scholarly journal openly circulated both at home and abroad. The journal mainly reports the latest progress and research results on molecular catalysis. It contains academic papers, research briefs, research reports and progress reviews. The content focuses on coordination catalysis, enzyme catalysis, light-ribbed catalysis, stereochemistry in catalysis, catalytic reaction mechanism and kinetics, the study of catalyst surface states and the application of quantum chemistry in catalysis. We also provide contributions on the activation, deactivation and regeneration of homogeneous catalysts, solidified homogeneous catalysts and solidified enzyme catalysts in industrial catalytic processes, as well as on the optimisation and characterisation of catalysts for new catalytic processes. The main target readers are scientists and postgraduates working in catalysis in research institutes, industrial and mining enterprises, as well as teachers and students of chemistry and chemical engineering departments in colleges and universities. Contributions from related professionals are welcome.