Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 948, Issue 1-3, Pages 99-101Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2010.02.028
Keywords
Zeolite; ZSM-5; Pentacoordinated phosphorus; Density functional theory (DFT)
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Funding
- National Natural Science Foundation of China [20973090]
- Ministry of Science and Technology of China [2003CB615804, 2009CB623504]
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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. (c) 2010 Elsevier B.V. All rights reserved.
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