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Phase Transitions
A Multinational Journal
Volume 61, 1997 - Issue 1-4
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Original Articles

The active sites of microporous solid acid catalysts

Rajiv Shah Cavendish Laboratory (TCM), University of Cambridge, Madingley Road, Cambridge, CB3 0HE, UK
,
Julian D. Gale Cavendish Laboratory (TCM), University of Cambridge, Madingley Road, Cambridge, CB3 0HE, UK
&
Michael C. Payne Department of Chemistry, Imperial College, South Kensington, SW7 2AY, UK
Pages 67-81 | Received 12 Dec 1996, Published online: 19 Aug 2006

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MartinT. Dove. (1997) Approaches to modelling the behaviour of ceramics and minerals. Phase Transitions 61:1-4, pages 1-17.
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Articles from other publishers (26)

J. Voglar, J. Teržan, A. Kroflič, M. Huš & B. Likozar. (2023) Mechanistic modelling of catalytic NOX reduction reactions after hydrogen or ammonia combustion on multiple scales. Renewable and Sustainable Energy Reviews 186, pages 113666.
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Istvan Halasz, Bjorn Moden, Anton Petushkov, Jian-Jie Liang & Mukesh Agarwal. (2015) Delicate Distinction between OH Groups on Proton-Exchanged H-Chabazite and H-SAPO-34 Molecular Sieves. The Journal of Physical Chemistry C 119:42, pages 24046-24055.
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Michael Fischer. (2015) Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations. Physical Chemistry Chemical Physics 17:38, pages 25260-25271.
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Sima Askari, Shayan Miar Alipour, Rouein Halladj & Mohammad Hossein Davood Abadi Farahani. (2012) Effects of ultrasound on the synthesis of zeolites: a review. Journal of Porous Materials 20:1, pages 285-302.
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J.-S. McEwen, T. Anggara, W.F. Schneider, V.F. Kispersky, J.T. Miller, W.N. Delgass & F.H. Ribeiro. (2012) Integrated operando X-ray absorption and DFT characterization of Cu–SSZ-13 exchange sites during the selective catalytic reduction of NO with NH3. Catalysis Today 184:1, pages 129-144.
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Karen Hemelsoet, Arno Nollet, Veronique Van Speybroeck & Michel Waroquier. (2011) Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H‐SAPO‐34. Chemistry – A European Journal 17:33, pages 9083-9093.
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Mikhail V. Vener, Xavier Rozanska & Joachim Sauer. (2009) Protonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n = 1–4. Physical Chemistry Chemical Physics 11:11, pages 1702.
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Milton E. Rivera-Ramos & Arturo J. Hernández-Maldonado. (2007) Adsorption of N 2 and CH 4 by Ion-Exchanged Silicoaluminophosphate Nanoporous Sorbents:  Interaction with Monovalent, Divalent, and Trivalent Cations . Industrial & Engineering Chemistry Research 46:14, pages 4991-5002.
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Petr Nachtigall & Joachim Sauer. 2007. Introduction to Zeolite Science and Practice. Introduction to Zeolite Science and Practice 701 XXI .
P. Nachtigall. 2005. Zeolites and Ordered Mesoporous Materials: Progress and Prospects. Zeolites and Ordered Mesoporous Materials: Progress and Prospects 243 262 .
Julian D. Gale. 2004. Computer Modelling of Microporous Materials. Computer Modelling of Microporous Materials 129 164 .
Furio Corà, C. Richard A. Catlow, Bartolomeo Civalleri & Roberto Orlando. (2003) Acid Strength of Low-Valence Dopant Ions in Microporous Zeolites and AlPOs. The Journal of Physical Chemistry B 107:43, pages 11866-11870.
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Furio CoràC. Richard A. Catlow. (2003) Influence of the Counterion on the Local Environment and Electronic Structure of Active Sites in Zeotypes. The Journal of Physical Chemistry B 107:43, pages 11861-11865.
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B. Civalleri, A. M. Ferrari, M. Llunell, R. Orlando, M. Mérawa & P. Ugliengo. (2003) Cation Selectivity in Alkali-Exchanged Chabazite:  An ab Initio Periodic Study. Chemistry of Materials 15:21, pages 3996-4004.
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N Ferré & X Assfeld. (2003) A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results. Journal of Molecular Structure: THEOCHEM 632:1-3, pages 83-90.
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Vladimir A. Nasluzov, Elena A. Ivanova, Alexei M. Shor, Georgi N. Vayssilov, Uwe Birkenheuer & Notker Rösch. (2003) Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method. The Journal of Physical Chemistry B 107:10, pages 2228-2241.
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Piti Treesukol, James P. Lewis, Jumras Limtrakul & Thanh N. Truong. (2001) A full quantum embedded cluster study of proton siting in chabazite. Chemical Physics Letters 350:1-2, pages 128-134.
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V. V. Mihaleva, R. A. van Santen & A. P. J. Jansen. (2001) A DFT Study of Methanol Adsorption in 8T Rings of Chabazite. The Journal of Physical Chemistry B 105:29, pages 6874-6879.
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Marek Sierka & Joachim Sauer. (2001) Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations. The Journal of Physical Chemistry B 105:8, pages 1603-1613.
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János G. Ángyán, Drew Parsons & Yannick Jeanvoine. 2001. Theoretical Aspects of Heterogeneous Catalysis. Theoretical Aspects of Heterogeneous Catalysis 77 108 .
B. L. Trout, B. H. Suits, R. J. Gorte & David White. (2000) Molecular Motions of Hydrogen Bonded CH 3 CN in the Zeolite Chabazite:  Comparison of First-Principles Molecular Dynamics Simulations with Results from 1 H, 2 H, and 13 C NMR . The Journal of Physical Chemistry B 104:49, pages 11734-11747.
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P. Ugliengo, B. Civalleri, C.M. Zicovich-Wilson & R. Dovesi. (2000) H-Chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach. Chemical Physics Letters 318:1-3, pages 247-255.
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G. Ackland, D. Bird, P. Bristowe, M. Finnis, M. J. Gillan, N. M. Harrison, V. Heine, P. A. Madden, M. C. Payne & A. P. Sutton. 1999. High-Performance Computing. High-Performance Computing 137 146 .
Martin Brändle, Joachim Sauer, Roberto Dovesi & Nicholas M. Harrison. (1998) Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite. The Journal of Chemical Physics 109:23, pages 10379-10389.
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B Civalleri, C.M Zicovich-Wilson, P Ugliengo, V.R Saunders & R Dovesi. (1998) A periodic ab initio study of the structure and relative stability of silica polymorphs. Chemical Physics Letters 292:4-6, pages 394-402.
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Yannick Jeanvoine, János G. Ángyán, Georg Kresse & Jürgen Hafner. (1998) Brønsted Acid Sites in HSAPO-34 and Chabazite:  An Ab Initio Structural Study. The Journal of Physical Chemistry B 102:29, pages 5573-5580.
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