The Effect of Zirconium Incorporation on the Brønsted Acidity of Zeolite: A DFT Study

Abstract:

The incorporation of zirconium atoms into the framework of some aluminosilicate molecular sieves can enhance the reactivities of some typical strong Brønsted acid needed reactions, and the strengthening of Brønsted acidity were regarded as one possible reason. In this study, the effects of zirconium incorporation on the Brønsted acidity of zeolite with CHA structure were characterized by means of periodic density functional theory (PDFT) calculations. Results from deprotonation energy and NH3 adsorption energy are consistent and show that no significant acidity enhancement is found in comparison to Zr-free sample. The results indicate new catalytic mechanism should exist.

• Periodical: Applied Mechanics and Materials (Volumes 44-47)
• Pages: 3616-3619
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.44-47.3616
• Online since: December 2010
• Authors: Hai Lu Zhang, An Min Zheng, Zong Wu Deng
• Keywords: Brönsted Acidity, DFT Calculation, Modification, Surface Acidity, Zeolite

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