Ab initio MO studies on protonation mechanism of ethylene over catalyst HZSM-5

✍ Scribed by Zhang Guiling; Li Gang; Dai Baiqing

• Book ID: 104424503
• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 126 KB
• Volume: 147
• Category: Article
• ISSN: 1381-1169
• DOI: 10.1016/s1381-1169(99)00124-7

✦ Synopsis

Ž

. Four calculation models I-IV were proposed for studying the protonation mechanism of ethylene over catalyst HZSM-5. Ab initio SCF-MO calculations were carried out at the STO-3G basis set level. From the calculation results of geometry optimization and Mulliken population of these models, it has been shown that the cis-four-centered reaction Ž . Ž . mechanism model I is the most reasonable one, while the vertical complex reaction mechanism model II is of no effect, and models III and IV are possible for the terminal radical absorption.