Journal
CATALYSIS COMMUNICATIONS
Volume 52, Issue -, Pages 98-102Publisher
ELSEVIER
DOI: 10.1016/j.catcom.2014.04.005
Keywords
H-ZSM-5; Bronsted acid sites; DFT; Van der Waals interactions
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Funding
- Texas Hazardous Waste Research Center (THWRC) [412UHH0017H]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
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Twelve crystallographically distinct Al substitution sites of H-ZSM-5 are modeled by periodic density functional theory using the vdW-DF functional. While the stability of Al substitution and Bronsted acid O-H bond length at different active site positions are similar, the O-H stretch frequency, Si-O-Al bond angle, and adsorption energies of various probe molecules differ notably without observable correlations between these properties. Comparison of adsorption energy values with and without van der Waals corrections demonstrates the significance of the inclusion of dispersion interactions. Our data indicate that theoretical investigations of H-ZSM-5 require a careful selection of the location of the active site. (C) 2014 Elsevier B.V. All rights reserved.
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