A DFT study of the effect of NNN Al atom on strength of Brönsted acid sites of HY zeolite

References

• Niwa M, Suzuki K, Morishita N, et al. Dependence of cracking activity on the Brönsted acidity of Y zeolite: DFT study and experimental confirmation. Catal. Sci. Technol. 2013;3:1919–1927.10.1039/c3cy00195d
   Web of Science ®Google Scholar
• Williams B, Babitz S, Miller J, et al. The roles of acid strength and pore diffusion in the enhanced cracking activity of steamed Y zeolites. Appl. Catal. A Gen. 1999;177:161–175.10.1016/S0926-860X(98)00264-6
   Web of Science ®Google Scholar
• Gounder R, Iglesia E. Catalytic consequences of spatial constraints and acid site location for monomolecular alkane activation on zeolites. J. Am. Chem. Soc. 2009;131:1958–1971.10.1021/ja808292c
   PubMed Web of Science ®Google Scholar
• Noda T, Suzuki K, Katada N, et al. Combined study of IRMS-TPD measurement and DFT calculation on Brönsted acidity and catalytic cracking activity of cation-exchanged Y zeolites. J. Catal. 2008;259:203–210.10.1016/j.jcat.2008.08.004
   Web of Science ®Google Scholar
• Decanio SJ, Sohn JR, Fritz PO, et al. Acid catalysis by dealuminated zeolite-Y: I. Methanol dehydration and cumene dealkylation. J. Catal. 1986;101:132–141.10.1016/0021-9517(86)90236-8
   Web of Science ®Google Scholar
• Sohn JR, DeCanio SJ, Fritz PO, et al. Acid catalysis by dealuminated zeolite Y: 2. The roles of aluminum. J. Phys. Chem. 1986;90:4847–4851.10.1021/j100411a026
   Web of Science ®Google Scholar
• Scherzer J. Designing FCC catalysts with high-silica Y zeolites. Appl. Catal. 1991;75:1–32.10.1016/S0166-9834(00)83119-X
   Google Scholar
• Barthomeuf D, Beaumont R. X, Y, aluminum-deficient, and ultrastable faujasite-type zeolites: III. Catalytic activity. J. Catal. 1973;30:288–297.
   Web of Science ®Google Scholar
• To AT, Jentoft RE, Alvarez WE, et al. Generation of synergistic sites by thermal treatment of HY zeolite. Evidence from the reaction of hexane isomers. J. Catal. 2014;317:11–21.10.1016/j.jcat.2014.05.022
   Web of Science ®Google Scholar
• Qin Z, Shen B, Yu Z, et al. A defect-based strategy for the preparation of mesoporous zeolite Y for high-performance catalytic cracking. J. Catal. 2013;298:102–111.10.1016/j.jcat.2012.11.023
   Web of Science ®Google Scholar
• Almutairi SM, Mezari B, Filonenko GA, et al. Influence of extraframework aluminum on the Brönsted acidity and catalytic reactivity of faujasite zeolite. ChemCatChem. 2013;5:452–466.10.1002/cctc.201200612
   Web of Science ®Google Scholar
• Qin Z, Shen B, Gao X, et al. Mesoporous Y zeolite with homogeneous aluminum distribution obtained by sequential desilication–dealumination and its performance in the catalytic cracking of cumene and 1,3,5-triisopropylbenzene. J. Catal. 2011;278:266–275.10.1016/j.jcat.2010.12.013
   Web of Science ®Google Scholar
• Gao Z, Tang Y. Influence of Si/Al ratio on the properties of faujasites enriched in silicon. Zeolites. 1988;8:232–237.
   Google Scholar
• Karge HG, Dondur V, Weitkamp J. Investigation of the distribution of acidity strength in zeolites by temperature-programmed desorption of probe molecules: 2. Dealuminated Y-type zeolites. J. Phys. Chem. 1991;95:283–288.10.1021/j100154a053
   Web of Science ®Google Scholar
• Triantafillidis CS, Vlessidis AG, Evmiridis NP. Dealuminated HY zeolites: influence of the degree and the type of dealumination method on the structural and acidic characteristics of HY zeolites. Ind. Eng. Chem. Res. 2000;39:307–319.10.1021/ie990568k
   Web of Science ®Google Scholar
• Zhao Y, Liu Z, Li W, et al. Synthesis, characterization, and catalytic performance of high-silica Y zeolites with different crystallite size. Micropor. Mesopor. Mater. 2013;167:102–108.10.1016/j.micromeso.2012.03.016
   Web of Science ®Google Scholar
• Levinbuk M, Pavlov M, Kustov L, et al. Physicochemical and catalytic properties of a new type of as-synthesized aluminium-deficient Y zeolite. Appl. Catal. A Gen. 1998;172:177–191.10.1016/S0926-860X(98)00115-X
   Web of Science ®Google Scholar
• Yuan D, He D, Xu S, et al. Imidazolium-based ionic liquids as novel organic SDA to synthesize high-silica Y zeolite. Micropor. Mesopor. Mater. 2015;204:1–7.10.1016/j.micromeso.2014.10.049
   Web of Science ®Google Scholar
• Zhu L, Ren L, Zeng S, et al. High temperature synthesis of high silica zeolite Y with good crystallinity in the presence of N-methylpyridinium iodide. Chem. Commun. 2013;49:10495–10497.10.1039/c3cc43974g
   PubMed Web of Science ®Google Scholar
• Xu B, Bordiga S, Prins R, et al. Effect of framework Si/Al ratio and extra-framework aluminum on the catalytic activity of Y zeolite. Appl. Catal. A Gen. 2007;333:245–253.10.1016/j.apcata.2007.09.018
   Web of Science ®Google Scholar
• Delprato F, Delmotte L, Guth J, et al. Synthesis of new silica-rich cubic and hexagonal faujasites using crown-etherbased supramolecules as templates. Zeolites. 1990;10:546–552.10.1016/S0144-2449(05)80310-0
   Google Scholar
• Gao X, Qin Z, Wang B, et al. High silica REHY zeolite with low rare earth loading as high-performance catalyst for heavy oil conversion. Appl. Catal. A Gen. 2012;413:254–260.10.1016/j.apcata.2011.11.015
   Web of Science ®Google Scholar
• Li S, Zheng A, Su Y, et al. Brönsted/Lewis acid synergy in dealuminated HY zeolite: a combined solid-state NMR and theoretical calculation study. J. Am. Chem. Soc. 2007;129:11161–11171.10.1021/ja072767y
   PubMed Web of Science ®Google Scholar
• Schallmoser S, Ikuno T, Wagenhofer M, et al. Impact of the local environment of Brönsted acid sites in ZSM-5 on the catalytic activity in n-pentane cracking. J. Catal. 2014;316:93–102.10.1016/j.jcat.2014.05.004
   Web of Science ®Google Scholar
• Suzuki K, Noda T, Sastre G, et al. Periodic density functional calculation on the Brönsted acidity of modified Y-type zeolite. J. Phys. Chem. C. 2009;113:5672–5680.10.1021/jp8104562
   Web of Science ®Google Scholar
• Pine L, Maher P, Wachter W. Prediction of cracking catalyst behavior by a zeolite unit cell size model. J. Catal. 1984;85:466–476.10.1016/0021-9517(84)90235-5
   Web of Science ®Google Scholar
• Mikovsky R, Marshall J. Random aluminum-ion siting in the faujasite lattice. J. Catal. 1976;44:170–173.10.1016/0021-9517(76)90387-0
   Web of Science ®Google Scholar
• Barthomeuf D. Zeolite acidity dependence on structure and chemical environment. Correlations with catalysis. Mater. Chem. Phys. 1987;17:49–71.10.1016/0254-0584(87)90048-4
   Web of Science ®Google Scholar
• Dedecek J, Sobalik Z, Wichterlova B. Siting and distribution of framework aluminium atoms in silicon-rich zeolites and impact on catalysis. Catal. Rev. 2012;54:135–223.10.1080/01614940.2012.632662
   Web of Science ®Google Scholar
• Ogura M, Kawazu Y, Takahashi H, et al. Aluminosilicate species in the hydrogel phase formed during the aging process for the crystallization of FAU zeolite. Chem. Mater. 2003;15:2661–2667.10.1021/cm0218209
   Web of Science ®Google Scholar
• Loewenstein W. The distribution of aluminum in the tetrahedra of silicates and aluminates. Am. Mineral. 1954;39:92–96.
   Web of Science ®Google Scholar
• Vjunov A, Fulton JL, Huthwelker T. Quantitatively probing the Al distribution in zeolites. J. Am. Chem. Soc. 2014;136:8296–8306.10.1021/ja501361v
   PubMed Web of Science ®Google Scholar
• Wang N, Zhang M, Yu Y. Distribution of aluminum and its influence on the acid strength of Y zeolite. Micropor. Mesopor. Mater. 2013;169:47–53.10.1016/j.micromeso.2012.10.019
   Web of Science ®Google Scholar
• Liu R, Zhang J, Sun X, et al. An ONIOM study on the distribution, local structure and strength of Brönsted acid sites in FER zeolite. Comput. Theor. Chem. 2014;1027:5–10.10.1016/j.comptc.2013.10.021
   Web of Science ®Google Scholar
• Dedecek J, Lucero MJ, Li C, et al. Complex analysis of the aluminum siting in the framework of silicon-rich zeolites. A case study on ferrierites. J. Phys. Chem. C. 2011;115:11056–11064.10.1021/jp200310b
   Web of Science ®Google Scholar
• Zhou D, He N, Wang Y, et al. DFT study of the acid strength of MCM-22 with double Si/Al substitutions in 12MR supercage. J. Mol. Struc. Theochem. 2005;756:39–46.10.1016/j.theochem.2005.08.035
   Web of Science ®Google Scholar
• Li Y, Guo W, Fan W, et al. A DFT study on the distributions of Al and Brönsted acid sites in zeolite MCM-22. J. Mol. Catal. A Chem. 2011;338:24–32.
   Web of Science ®Google Scholar
• Zhang R, Li J, Wang B. The effect of Si/Al ratios on the catalytic activity of CuY zeolites for DMC synthesis by oxidative carbonylation of methanol: a theoretical study. RSC Adv. 2013;3:12287–12298.10.1039/c3ra40256h
   Web of Science ®Google Scholar
• Sastre G, Katada N, Suzuki K, et al. Computational study of Brönsted acidity of faujasite. Effect of the Al content on the infrared OH stretching frequencies. J. Phys. Chem. C. 2008;112:19293–19301.10.1021/jp807623m
   Web of Science ®Google Scholar
• Yuan S, Wang J, Li Y, et al. Theoretical studies on the properties of acid site in isomorphously substituted ZSM-5. J. Mol. Catal. A Chem. 2002;178:267–274.10.1016/S1381-1169(01)00335-1
   Web of Science ®Google Scholar
• Wang L, Sun Z, Ding Y, et al. A theoretical study of thiophenic compounds adsorption on cation-exchanged Y zeolites. Appl. Surf. Sci. 2011;257:7539–7544.10.1016/j.apsusc.2011.03.115
   Web of Science ®Google Scholar
• Dedecek J, Balgova V, Pashkova V, et al. Synthesis of ZSM-5 zeolites with defined distribution of Al atoms in the framework and multinuclear MAS NMR analysis of the control of Al distribution. Chem. Mater. 2012;24:3231–3239.10.1021/cm301629a
   Web of Science ®Google Scholar
• Pinar AB, Gómez-Hortigüela L, McCusker LB, et al. Controlling the aluminum distribution in the zeolite ferrierite via the organic structure directing agent. Chem. Mater. 2013;25:3654–3661.10.1021/cm4018024
   Web of Science ®Google Scholar
• Schröder KP, Sauer J. Potential functions for silica and zeolite catalysts based on ab initio calculations: 3. A shell model ion pair potential for silica and aluminosilicates. J. Phys. Chem. 1996;100:11043–11049.10.1021/jp953405s
   Web of Science ®Google Scholar
• Ramdas S, Thomas J, Klinowski J, et al. Ordering of aluminium and silicon in synthetic faujasites. Nature. 1981;292:228–230.10.1038/292228a0
   Web of Science ®Google Scholar
• Engelhardt G, Lohse U, Lippmaa E, et al. 29Si NMR investigation of silicon-aluminum ordering in the aluminosilicate framework of faujasite-type zeolites. Z. Anorg. Allg. Chem. 1981;482:49–64.10.1002/(ISSN)1521-3749
   Web of Science ®Google Scholar
• Klinowski J, Ramdas S, Thomas JM, et al. A re-examination of Si, Al ordering in zeolites NaX and NaY. J. Chem. Soc. Faraday Trans. 1982;78:1025–1050.10.1039/f29827801025
   Google Scholar
• Teraishi K. Effect of Si to Al substitution at next-nearest-neighbor sites on the acid strength: 2. Low Si/Al ratio or high ammonia loading. Micropor. Mesopor. Mater. 1998;20:177–185.10.1016/S1387-1811(97)00028-0
   Web of Science ®Google Scholar
• Tielens F, Langenaeker W, Geerlings P. Ab initio study of the bridging hydroxyl acidity and stability in the 12-membered ring of zeolites. J. Mol. Struc. Theochem. 2000;496:153–162.10.1016/S0166-1280(99)00178-5
   Web of Science ®Google Scholar
• Teraishi K. Effect of Si to Al substitution at next-nearest neighbor sites on the acid strength: ab initio calculation of the proton affinity and the heat of ammonia adsorption. Micropor. Mater. 1995;5:233–244.10.1016/0927-6513(95)00060-7
   Web of Science ®Google Scholar
• Sierka M, Sauer J. Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics [ndash] shell-model potential approach based on DFT. Faraday Discuss. 1997;106:41–62.10.1039/a701492i
   Web of Science ®Google Scholar
• Delley B. From molecules to solids with the DMol3 approach. J. Chem. Phys. 2000;113:7756–7764.10.1063/1.1316015
   Web of Science ®Google Scholar
• Laury ML, Carlson MJ, Wilson AK. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets. J. Comput. Chem. 2012;33:2380–2387.10.1002/jcc.v33.30
   PubMed Web of Science ®Google Scholar
• Govind N, Andzelm J, Reindel K, et al. Zeolite-catalyzed hydrocarbon formation from methanol: density functional simulations. Int. J. Mol. Sci. 2002;3:423–434.10.3390/i3040423
   Web of Science ®Google Scholar
• Eichler U, Brändle M, Sauer J. Predicting absolute and site specific acidities for zeolite catalysts by a combined quantum mechanics/interatomic potential function approach. J. Phys. Chem. B. 1997;101:10035–10050.10.1021/jp971779a
   Web of Science ®Google Scholar
• Suzuki K, Katada N, Niwa M. Detection and quantitative measurements of four kinds of OH in HY zeolite. J. Phys. Chem. C. 2007;111:894–900.10.1021/jp065054v
   Web of Science ®Google Scholar
• Czjzek M, Jobic H, Fitch AN, et al. Direct determination of proton positions in DY and HY zeolite samples by neutron powder diffraction. J. Phys. Chem. 1992;96:1535–1540.10.1021/j100183a009
   Web of Science ®Google Scholar
• Schroeder KP, Sauer J. Preferred stability of Al–O–Si–O–Al linkages in high-silica zeolite catalysts: theoretical predictions contrary to Dempsey’s rule. J. Phys. Chem. 1993;97:6579–6581.10.1021/j100127a003
   Web of Science ®Google Scholar
• Dempsey E. A tentative model of Y zeolites to explain their acid behavior. J. Catal. 1975;39:155–157.10.1016/0021-9517(75)90293-6
   Web of Science ®Google Scholar
• Dempsey E. Acid strength and aluminum site reactivity of Y zeolites. J. Catal. 1974;33:497–499.10.1016/0021-9517(74)90297-8
   Web of Science ®Google Scholar
• Kramer GJ, Van Santen R. Theoretical determination of proton affinity differences in zeolites. J. Am. Chem. Soc. 1993;115:2887–2897.10.1021/ja00060a042
   Web of Science ®Google Scholar
• Takaishi T. Ordered distributions of Al atoms in the framework of faujasite type and a chiral Y. J. Phys. Chem. 1995;99:10982–10987.10.1021/j100027a045
   Web of Science ®Google Scholar
• Jirák Z, Vratislav S, Bosáček V. A neutron diffraction study of H, Na–Y zeolites. J. Phys. Chem. Solids. 1980;41:1089–1095.10.1016/0022-3697(80)90064-5
   Web of Science ®Google Scholar
• Sierka M, Sauer J. Proton mobility in chabazite, faujasite, and ZSM-5 Zeolite catalysts. Comparison based on ab initio calculations. J. Phys. Chem. B. 2001;105:1603–1613.10.1021/jp004081x
   Web of Science ®Google Scholar
• Carvajal R, Chu PJ, Lunsford JH. The role of polyvalent cations in developing strong acidity: a study of lanthanum-exchanged zeolites. J. Catal. 1990;125:123–131.10.1016/0021-9517(90)90083-V
   Web of Science ®Google Scholar
• Gil B, Broclawik E, Datka J, et al. Acidic hydroxyl groups in zeolites X and Y: a correlation between infrared and solid-state NMR spectra. J. Phys. Chem. 1994;98:930–933.10.1021/j100054a031
   Web of Science ®Google Scholar