期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 1, 页码 19-24出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b03050
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- GENCI (Grand Equipement National de Calcul Intensif, TGCC-CURIE) [x2017087369]
Al site distribution in the structurally complex and industrially important ZSM-5 zeolite is determined by studying the spectroscopic response of Al(OSi)(4) units and using a self-consistent combination of up-to-date solid-state NMR correlations (Si-29-Al-27 and H-1-Al-27 D-HMQC) and quantum chemistry methods (DFT-D). To unravel the driving forces behind specific Al sitting positions, our approach focuses on ZSM-5 containing its more efficient OSDA, tetrapropylammonium.
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