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Vjunov, Aleksei; Fulton, John L; Huthwelker, Thomas; Pin, Sonia; Mei, Donghai; Schenter, Gregory K; Govind, Niranjan; Camaioni, Donald M; Hu, Jian Zhi; Lercher, Johannes A
Journal of the American Chemical Society, 06/2014, Volume: 136, Issue: 23Journal Article
The degree of substitution of Si4+ by Al3+ in the oxygen-terminated tetrahedra (Al T-sites) of zeolites determines the concentration of ion-exchange and Brønsted acid sites. Because the location of the tetrahedra and the associated subtle variations in bond angles influence the acid strength, quantitative information about Al T-sites in the framework is critical to rationalize catalytic properties and to design new catalysts. A quantitative analysis is reported that uses a combination of extended X-ray absorption fine structure (EXAFS) analysis and 27Al MAS NMR spectroscopy supported by DFT-based molecular dynamics simulations. To discriminate individual Al atoms, sets of ab initio EXAFS spectra for various T-sites are generated from DFT-based molecular dynamics simulations, allowing quantitative treatment of the EXAFS single- and multiple-photoelectron scattering processes out to 3–4 atom shells surrounding the Al absorption center. It is observed that identical zeolite types show dramatically different Al distributions. A preference of Al for T-sites that are part of one or more 4-member rings in the framework over those T-sites that are part of only 5- and 6-member rings in an HBEA150 zeolite has been determined using this analysis.
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