Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9
Arce-Molina, J., Grau-Crespo, R.
It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1039/C8CP01369A Abstract/SummaryWe introduce a method to allow the screening of large configurational spaces of heteroatom distributions in zeotype materials. Based on interatomic potential calculations of configurations containing up to three heteroatoms, we parameterize an atomistic effective Hamiltonian to describe the energy of multiple substitutions, with consideration of both short- and long-range interactions. Then, the effective Hamiltonian is used to explore the full configurational space at other compositions, allowing the identification of the most stable structures for further analysis. We illustrate our approach with the aluminogermanate PKU-9, where we show that increasing the aluminium concentration changes the likely siting of Al, in agreement with experiment.
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1. M. Zaarour, B. Dong, I. Naydenova, R. Retoux and S. Mintova, Microporous and Mesoporous Materials, 2014, 189, 11-21.
2. J. Li, A. Corma and J. Yu, Chemical Society Reviews, 2015, 44, 7112-7127.
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1. M. Zaarour, B. Dong, I. Naydenova, R. Retoux and S. Mintova, Microporous and Mesoporous Materials, 2014, 189, 11-21.
2. J. Li, A. Corma and J. Yu, Chemical Society Reviews, 2015, 44, 7112-7127.
3. G. O. Brunner and W. M. Meier, Nature, 1989, 337, 146-147.
4. A. Corma and M. E. Davis, ChemPhysChem, 2004, 5, 304-313.
5. J. Jiang, J. Yu and A. Corma, Angewandte Chemie International Edition, 2010, 49, 3120–3145.
6. H. Li and O. M. Yaghi, Journal of the American Chemical Society, 1998, 120, 10569-10570.
7. M. P. Attfield, F. Al-Otaibi and Y. Al-Ebini, Microporous and Mesoporous Materials, 2009, 118, 508-512.
8. T. Conradsson, M. S. Dadachov and X. D. Zou, Microporous and Mesoporous Materials, 2000, 41, 183-191.
9. Y. Mathieu, J.-L. Paillaud, P. Caullet and N. Bats, Microporous and Mesoporous Materials, 2004, 75, 13-22.
10. A. Corma, M. J. Diaz-Cabanas, J. L. Jorda, C. Martinez and M. Moliner, Nature, 2006, 443, 842-845.
11. G. Sastre and A. Corma, J. Phys. Chem. C, 2010, 114, 1667–1673.
12. P. Kamakoti and T. A. Barckholtz, The Journal of Physical Chemistry C, 2007, 111, 3575-3583.
13. J. J. Gutierrez-Sevillano, S. Calero, S. Hamad, R. Grau-Crespo, F. Rey, S. Valencia, M. Palomino, S. R. G. Balestra and A. R. Ruiz-Salvador, Chemistry – A European Journal, 2016, 22, 10036-10043.
14. F. Gao, M. Jaber, K. Bozhilov, A. Vicente, C. Fernandez and V. Valtchev, J. Am. Chem. Soc., 2009, 131, 16580-16586.
15. A. Alberti and G. Gottardi, Z. Kristallogr., 1988, 184, 49-61.
16. Z. Sobalik, J. Dedecek, I. Ikonnikov and B. Wichterlova, Microporous and Mesoporous Materials, 1998, 21, 525-532.
17. J. A. Van Bokhoven, T.-L. Lee, M. Drakopoulos, C. Lamberti, S. Thieb and J. Zegenhagen, Nature Mater., 2008, 7, 551-555.
18. Y. Akacem, M. Castellà-Ventura and E. Kassab, J. Phys. Chem. A, 2012, 16 1261-1271.
19. P. Sazama, J. Dedecek, V. Gabova, B. Wichterlova, G. Spoto and S. Bordiga, Journal of Catalysis, 2008, 254, 180-189.
20. J. Dedecek, N. Zilkova and J. Cejka, Microporous and Mesoporous Materials, 2001, 44-45, 259-266.
21. P. Sarv, C. Fernandez, J. P. Amoureux and K. Keskinen, Journal of Physical Chemistry, 1996, 100, 19223-19226.
22. A. Vjunov, J. L. Fulton, T. Huthwelker, S. Pin, D. Mei, G. K. Schenter, N. Govind, D. M. Camaioni, J. Z. Hu and J. A. Lercher, Journal of the American Chemical Society, 2014, 136, 8296-8306.
23. A. Galve, P. Gorgojo, N. Navascués, C. Casado, C. Téllez and J. Coronas, Microporous and Mesoporous Materials, 2011, 145, 211-216.
24. E. G. Derouane and J. G. Fripiat, Zeolites, 1985, 5, 165-172.
25. K. P. Schroder, J. C. Sauer, M. Leslie and C. R. A. Catlow, Zeolites, 1992, 12, 20-23.
26. A. R. Ruiz-Salvador, D. W. Lewis, J. Rubayo-Soneira, G. Rodriguez-Fuentes, L. R. Sierra and C. R. A. Catlow, Journal of Physical Chemistry B, 1998, 102, 8417-8425.
27. R. Grau-Crespo, A. G. Peralta, A. R. Ruiz-Salvador, A. Gomez and R. Lopez-Cordero, Physical Chemistry Chemical Physics, 2000, 2, 5716-5722.
28. N. Almora-Barrios, A. Gomez, A. R. Ruiz-Salvador, M. Mistry and D. W. Lewis, Chem. Commun., 2001, 531-532.
29. A. R. Ruiz-Salvador, N. Almora-Barrios, A. Gomez and D. W. Lewis, Physical Chemistry Chemical Physics, 2007, 9, 521–532.
30. S. Sklenak, J. Dedecek, C. Li, B. Wichterlova, V. Gabova, M. Sierka and J. Sauer, Angew. Chem. Int. Ed., 2007, 46, 7286 –7289.
31. A. R. Ruiz-Salvador, R. Grau-Crespo, A. E. Gray and D. W. Lewis, J. Solid State Chemistry 2013, 198 330-336.
32. T. Blasco, A. Corma, M. J. Diaz-Cabanas, F. Rey, J. A. Vidal-Moya and C. M. Zicovich-Wilson, J. Phys. Chem. B, 2002, 106, 2634–2642.
33. G. Sastre and J. D. Gale, Chem. Mater., 2003, 15, 1788-1796.
34. T. Blasco, A. Corma, M. J. Díaz-Cabañas, F. Rey, J. Rius, G. Sastre and J. A. Vidal-Moya, Journal of the American Chemical Society, 2004, 126, 13414-13423.
35. G. Sastre, A. Pulido and A. Corma, Microporous and Mesoporous Materials, 2005, 82 159-163.
36. J. Dedecek, D. Kaucky and B. Wichterlova, Chemical Communications, 2001, 970-971.
37. J. Dedecek, D. Kaucky, B. Wichterlova and O. Gonsiorova, Physical Chemistry Chemical Physics, 2002, 4, 5406-5413.
38. V. Gabova, J. Dedecek and J. Cejka, Chemical Communications, 2003, 1196-1197.
39. S. Sklenak, J. Dedecek, C. Li, B. Wichterlova, V. Gabova, M. Sierka and J. Sauer, Physical Chemistry Chemical Physics, 2009, 11, 1237-1247.
40. V. Pashkova, S. Sklenak, P. Klein, M. Urbanova and J. Dědeček, Chemistry – A European Journal, 2016, 22, 3937-3941.
41. J. L. Schlenker, J. J. Pluth and J. V. Smith, Acta Crystallographica Section B, 1977, 33, 2907-2910.
42. A. Kvick and J. V. Smith, The Journal of Chemical Physics, 1983, 79, 2356-2362.
43. Å. Kvick, G. Artioli and J. V. Smith, Z. Kristallog., 1986, 174, 265.
44. J. J. Pluth, J. V. Smith and Å. Kvick, Zeolites, 1985, 5, 74-80.
45. A. Alberti, TMPM Tschermaks Petr. Mitt., 1972, 18, 129–146.
46. A. Alberti, TMPM Tschermaks Petr. Mitt., 1975, 22, 25-37.
47. P. Yang and T. Armbruster, Eur. J. Mineral., 1996, 8, 263 - 272.
48. M. Sacerdoti, Neues Jb. Miner. Monat., 1996, 114-124.
49. A. R. Ruiz-Salvador, A. Gomez, D. W. Lewis, G. Rodriguez-Fuentes and L. Montero, Phys. Chem. Chem. Phys., 1999, 1, 1679-1685.
50. A. R. Ruiz-Salvador, A. Gomez, D. W. Lewis, C. R. Catlow and L. M. Rodríguez, Phys. Chem. Chem. Phys., 2000, 2, 1803-1813.
51. M. A. Zwijnenburg and S. T. Bromley, Physical Chemistry Chemical Physics, 2010, 12, 14579-14584.
52. K. Muraoka, W. Chaikittisilp and T. Okubo, Journal of the American Chemical Society, 2016, 138, 6184-6193.
53. J. Su, Y. Wang, Z. Wang and J. Lin, J. Am. Chem Soc. , 2009, 131, 6080–6081.
54. A. R. a. C. Cowley, A.M., Microporous Mesoporous Mat., 1999, 28, 163-172.
55. C.-H. a. W. Lin, S.-L., Chem. Mater., 2000, 12, 3617-3623.
56. Y. J. Lee, Kim, S.J., Wu, G. and Parise, J.B., Chem. Mater., 1999, 11, 879-880.
57. S. B. Hong, S. H. Kim, Y. G. Kim, Y. C. Kim, P. A. Barrett and M. A. Camblor, J. Mater. Chem., 1999, 9, 2287-2289.
58. C. M. Soukoulis, The Journal of Physical Chemistry, 1984, 88, 4898-4901.
59. J. J. Van Dun and W. J. Mortier, The Journal of Physical Chemistry, 1988, 92, 6740-6746.
60. C. P. Herrero, L. Utrera and R. Ramirez, Chemical Physics Letters, 1991, 183, 199-203.
61. M. C. Gordillo and C. P. Herrero, Journal of Physics and Chemistry of Solids, 1994, 55, 1197-1205.
62. M. Jeffroy, C. Nieto-Draghi and A. Boutin, Chem. Mat., 2017, 29, 513-523.
63. G. Yang, E. A. Pidko and E. J. M. Hensen, The Journal of Physical Chemistry C, 2013, 117, 3976-3986.
64. A. Ghorbanpour, J. D. Rimer and L. C. Grabow, Catalysis Communications, 2014, 52, 98-102.
65. R. Zhang, K. Helling and J.-S. McEwen, Catalysis Today, 2016, 267, 28-40.
66. C. E. Hernandez-Tamargo, A. Roldan and N. H. de Leeuw, Journal of Solid State Chemistry, 2016, 237, 192-203.
67. A. J. Vega, The Journal of Physical Chemistry, 1996, 100, 833-836.
68. S. A. French, R. Coates, D. W. Lewis and C. R. A. Catlow, Journal of Solid State Chemistry, 2011, 184, 1484-1491.
69. W. Lowenstein, American Mineralogist, 1954, 39, 92-96.
70. S. Li, Z. Zhao, R. Zhao, D. Zhou and W. Zhang, ChemCatChem, 2017, 9, 1494-1502.
71. N. J. Henson, A. K. Cheetham and J. D. Gale, Chem. Mat., 1994, 6, 1647-1650.
72. M. D. Foster, O. Delgado Friedrichs, R. G. Bell, F. A. Almeida Paz and J. Klinowski, Angewandte Chemie International Edition, 2003, 42, 3896–3899.
73. M. W. Deem, R. Pophale, P. A. Cheeseman and D. J. Earl, The Journal of Physical Chemistry C, 2009, 113, 21353-21360.
74. C. S. Cundy and P. A. Cox, Microporous and Mesoporous Materials, 2005, 82, 1–78.
75. S. B. Hong, S.-H. Lee, C.-H. Shin, A. J. Woo, L. J. Alvarez, C. M. Zicovich-Wilson and M. A. Camblor, Journal of the American Chemical Society, 2004, 126, 13742-13751.
76. J. D. Gale, J. Chem. Soc. Faraday Trans., 1997, 93, 629.
77. J. D. Gale and A. L. Rohl, Mol. Simulat., 2003, 29, 291-341.
78. R. P. Ewald, Annalen der Physik, 1921, 369, 253-287.
79. M. P. Tosi, Solid State Phys., 1964, 16, 1-120.
80. D. F. Shanno, Math. Comp., 1970, 24, 647-656.
81. J. Simons, Joergensen, P., Taylor, H., Ozment, J., J. Phys. Chem., 1983, 87, 2745–2753.
82. N. J. Henson, A. K. Cheetham and J. D. Gale, Chem. Mat., 1996, 8, 664-670.
83. A. R. Ruiz-Salvador, G. Sastre, D. W. Lewis and C. R. A. Catlow, J. Mater. Chem., 1996, 6, 1837-1842.
84. B. G. Dick, Jr. and A. W. Overhauser, Physical Review, 1958, 112, 90-103.
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Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9
Arce-Molina, J., Grau-Crespo, R.
It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1039/C8CP01369A Abstract/SummaryWe introduce a method to allow the screening of large configurational spaces of heteroatom distributions in zeotype materials. Based on interatomic potential calculations of configurations containing up to three heteroatoms, we parameterize an atomistic effective Hamiltonian to describe the energy of multiple substitutions, with consideration of both short- and long-range interactions. Then, the effective Hamiltonian is used to explore the full configurational space at other compositions, allowing the identification of the most stable structures for further analysis. We illustrate our approach with the aluminogermanate PKU-9, where we show that increasing the aluminium concentration changes the likely siting of Al, in agreement with experiment.
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