The active sites of microporous solid acid catalysts

Phase Transitions

Volumn 61, Issue 1-4 SEC. B, 1997, Pages 67-81

  Shah, Rajiv ^a   Gale, Julian D ^b   Payne, Michael C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Ab initio; Catalysis; DFT; SAPO; Zeolites

Indexed keywords

ADSORPTION; BOUNDARY CONDITIONS; CARRIER CONCENTRATION; CATALYSIS; ELECTRONIC STRUCTURE; PHOSPHATES; POROUS MATERIALS; QUANTUM THEORY; ZEOLITES;

ALUMINOSILICATES; BRONSTED ACID SITES; DENSITY FUNCTIONAL THEORY (DFT); MICROPOROUS SOLID ACID CATALYSTS; SILICOALUMINOPHOSPHATE;

CATALYSTS;

EID: 0030692914     PISSN: 01411594     EISSN: None     Source Type: Journal    
DOI: 10.1080/01411599708223730     Document Type: Article

References (29)

1. Apra, E., R. Dovesi, C. Freyria-Fava, C. Pisani, C. Roetti and V. R. Saunders (1993). Ab initio Hartree-Fock modelling of zeolites: application to silico-chabazite. Modelling Simul. Mater. Sci. Eng., 1, 297.
2. Campana, L., A. Selloni, J. Weber, A. Pasquarello, I. Papai and A. Goursot (1994). First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite. Chem. Phys. Lett., 226, 245.
3. Clarke, L.J., I. Stich and M.C. Payne (1992). Large scale ab initio total energy calculations on parallel computers, Comp. Phys. Comm., 72, 14.
4. Dent, L.S. and J.V. Smith (1958). Crystal structure of chabazite, a molecular sieve. Nature, 181, 1794.
5. Gale, J.D., C.R.A Callow and J.R. Carruthers (1993). An ab initio study of methanol adsorption in zeolites. Chem. Phys. Lett., 216, 155.
6. Haase, F. and J. Sauer (1995). Interaction of methanol with Bronsted acid sites of zeolite catalysts: an ab initio study. J. Am. Chem. Soc., 117, 3780.
7. Hamann, D.R., M. Schluter and C. Chiang (1979). Norm-conserving pseudopotentials. Phys. Rev. Lett., 43, 1494.
8. Hohenberg, P. and W. Kohn (1964). Inhomogeneous electron gas, Phys. Rev., 136, B864.
9. Klinowski, J. (1993). Application of solid-state nmr for the study of molecular sieves. Anal. Chim. Acta, 283, 929.
10. Kohn, W. and L.J. Sham (1965). Self consistent equations including exchange and correlation effects. Phys. Rev., 140, A1133.
11. Lee, M.-H., J.S. Lin, M.C. Payne, V. Heine, V. Milman and S. Crampin (1995). Optimised pseudopotentials with kinetic energy filter tuning. Phys. Rev. B. (submitted).
12. Limtrakul, J. (1995). Adsorption of methanol in zeolite, gallosilicate and SAPO catalysts. Chemical Physics, 193, 79.
13. Lin, J.S., A. Qteish, M.C. Payne and V. Heine (1993). Optimised and transferable non-local separable pseudopotentials. Phys. Rev. B, 47, 4174.
14. Mirth, G., J.A. Lercher, M.W. Anderson and J. Klinowski (1990). Adsorption complexes of methanol on zeolite ZSM-5. J. Chem. Soc. Faraday Trans., 86, 3039.
15. Mulliken, R.S. (1955). Electronic population analysis on lcao-mo molecular wave functions i. J. Chem. Phys., 23, 1833.
16. Nicholas. J.B. and A.C. Hess (1994). Ab initio periodic Hartree-Fock investigation of a zeolite acid site. J. Am. Chem. Soc., 116, 5428.
17. Payne, M.C., M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos (1992). Iterative minimisation techniques for ab initio total energy calculations. Rev. Mod. Phys., 64, 1045.
18. Perdew, J.P. (1991). In P. Zeische and H. Eschrig, eds. Electronic Structre of Solids '91. Akademie Verlag, Berlin.
19. Press, W.H., B.P. Flannery, S.A. Teukolsky and W. T. Vetterling (1992). Numerical Recipes in Fortran, chapter 10, pp. 418-420. CUP.
20. Segall, M.D., C.J. Pickard, R. Shah and M. C. Payne (1996a). Population analysis in plane wave electronic structure calculations. Molec. Phys. 89, 571
21. Segall, M.D., R. Shah, C.J. Pickard, M.C. Payne and I. Dawson (1996b). Population analysis of plane wave electronic structure calculations of bulk materials. Phys. Rev. B., 57, 16317.
22. Shah, R., J.D. Gale and M.C. Payne (1996a). Acid-base catalysis in zeolites from first principles. Intl. J. Quant. Chem. (in press).
23. Shah, R., J.D. Gale and M.C. Payne (1996b). Methanol adsorption in zeolites - a first principles study. J. Phys. Chem., 100, 11688.
24. Shah, R., J.D. Gale, M.C. Payne and M.-H. Lee (1996c). Understanding the catalytic behaviour of zeolites: first principles study of methanol adsorption. Science, 271, 1395.
25. Smith, L., A.K. Cheetham, R.E. Norris, L. Marchese, J.M. Thomas, P.A. Wright and J. Chen (1996). On the nature of water bound to a solid acid catalyst. Science, 271, 799.
26. Tintskaladze, G.P., A.R. Nefedova, Z.V. Gryaznova, G.V. Tsitsishvili and M.K. Charkviani (1984). Effect on the acidity of the hydrogen forms of erionite, chabazite and clinoptilite on their catalytic activity in the conversion of methanol. Zhurnal Fizicheskoi Khimii, 58, 718.
27. Xu, Y., C.P. Grey, J.M. Thomas and A.K. Cheetham (1990a). An investigation into the conversion of methanol to hydrocarbons over a SAPO-34 catalyst using magic-angle-spinning NMR and gas chromatography. Catal. Lett., 4, 251.
28. Xu, Y., P.J. Maddox and J.W. Couves (1990b). The synthesis of SAPO-34 and CoSA-PO-34 from a triethylamine hydrofluoric-acid water-system. J. Chem. Soc. Faraday Trans. 1, 86, 425.
29. Zones, S.I. (1991). Conversion of fasjasites to high silica chabazite SSZ-13 in the presence of N,N,N,-trimethyl-1-adamantammonium iodide. J. Chem. Soc. Faraday Trans., 87, 3709.