Influences of Brönsted Acidic Sites in H[Al]ZSM-5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics

✍ Scribed by Jian-Fen Fan; He-Ming Xiao; B. van De Graaf; Qiu-Xia Wang; S. L. Njo; Qi-Ying Xia

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 443 KB
• Volume: 20
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.20020200704

✦ Synopsis

Abstract

Molecular dynamics simulation has been performed for studying the polarization and electronegativity of ethene molecules near Brönsted acidic sites in H[Al] ZSM‐5. The result shows that the molecules are polarized most at the edges of intersections and least at the segments of channels. On the contrary, the highest global molecular electronegativity is found at the centers of channel segments. Al substitution slightly increases the molecular dipole moment, but hardly affects the molecular electronegativity. Brönsted acidic proton decreases the dipole moment of guest molecule, but increases the molecular electronegativity.