A density functional study of pentacoordinated phosphorus species in ZSM-5 zeolite

作者：Liu Zhongqiang; Chen Zhao Xu^*; Ding Weiping; Kang Guo Jun; Li Zhe

来源：Journal of Molecular Structure (Theochem), 2010, 948(1-3): 99-101.

DOI：10.1016/j.theochem.2010.02.028

• Zeolite
• ZSM-5
• Pentacoordinated phosphorus
• Density functional theory (DFT)

Incorporation of P into ZSM-5 framework greatly improves the catalytic properties of the molecular sieve. To understand the feasibility of existence of pentacoordinated phosphorus species in ZSM-5, we designed a model reaction and studied it using density functional theory at B3LYP/6-31G* level to evaluate its thermodynamics. The result demonstrates that the formation of pentacoordinated phosphorus species is thermodynamically favorable at high temperatures by hydrothermal treatment of the ZSM-5 modified with phosphorus acid.

• 出版日期2010-5-30
• 单位南京大学