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• W2009077790 abstract "Multinuclear solid-state NMR techniques and DFT quantum chemical calculations were employed to investigate the detailed structure of acid sites on the BF3/gamma-Al2O3 alkylation catalyst. The NMR experiment results indicate that gaseous BF3 is able to react with the hydroxyl groups present on the surface of gamma-Al2O3, leading to the formation of new Brönsted and Lewis acid sites. The 1H/11B and 1H/27Al TRAPDOR (TRAnsfer of Population in DOuble Resonance) experiments suggest that the 3.7 ppm signal in 1H NMR spectra of the BF3/gamma-Al2O3 catalyst is due to a bridging B-OH-Al group that acts as a Brönsted acid site of the catalyst. On the other hand, a Lewis acid site on the surface of the catalysts, as revealed by 31P MAS and 31P/27Al TRAPDOR NMR of adsorbed trimethylphosphine, is associated with three-coordinate -OBF2 species. 13C NMR of adsorbed 2-13C-acetone indicates that the Brönsted acid strength of the catalyst is slightly stronger than that of zeolite HZSM-5 but still weaker than that of 100% H2SO4, which is in good agreement with theoretical prediction. In addition, DFT calculations also reveal the detailed structure of various acid sites formed on the BF3/gamma-Al2O3 catalyst and the interaction of probe molecules with these sites." @default.
• W2009077790 created "2016-06-24" @default.
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• W2009077790 date "2005-06-18" @default.
• W2009077790 modified "2023-09-27" @default.
• W2009077790 title "Brönsted and Lewis Acidity of the BF₃/γ-Al₂O₃ Alkylation Catalyst as Revealed by Solid-State NMR Spectroscopy and DFT Quantum Chemical Calculations" @default.
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• W2009077790 doi "https://doi.org/10.1021/jp051268l" @default.
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