Computational studies in the AlPO4-34 system
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2001
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The lattice energies of the as-synthesized fluoride-containing chabazite-like aluminophosphate (AlPO4-34F) and of the corresponding metal-substituted materials [MeAPO-34F, Me = Mn(II), Co(II), Ni(II)] have been calculated in order to investigate the Al-site preference the transition metal substitution in the AlPO4-34F. The calculations show that the transition metal ions in MeAPO-34F should preferentially occupy octahedral Al3+ sites, and kinetic reasons are suggested as an explanation for the actual preference of tetrahedral sites. The lattice energies have also been calculated for the calcined AlPO4-34F material (AlPO4-34) and the rehydrated-calcined product (AlPO4-34h). The AlPO4-34 is found to be less stable than either AlPO4-34F or AlPO4-34h, which is consistent with the fact that AlPO4-34 can only be prepared starting from AlPO4-34F.
Ključne reči:
chabazite zeolite / aluminophosphates / GULP program / catalystIzvor:
Journal of Porous Materials, 2001, 8, 3, 239-242Izdavač:
- Kluwer Academic Publ, Dordrecht
DOI: 10.1023/A:1012296908560
ISSN: 1380-2224
WoS: 000171486400008
Scopus: 2-s2.0-0035482852
Institucija/grupa
Tehnološko-metalurški fakultetTY - JOUR AU - Stojaković, D. AU - Rajić, Nevenka PY - 2001 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/378 AB - The lattice energies of the as-synthesized fluoride-containing chabazite-like aluminophosphate (AlPO4-34F) and of the corresponding metal-substituted materials [MeAPO-34F, Me = Mn(II), Co(II), Ni(II)] have been calculated in order to investigate the Al-site preference the transition metal substitution in the AlPO4-34F. The calculations show that the transition metal ions in MeAPO-34F should preferentially occupy octahedral Al3+ sites, and kinetic reasons are suggested as an explanation for the actual preference of tetrahedral sites. The lattice energies have also been calculated for the calcined AlPO4-34F material (AlPO4-34) and the rehydrated-calcined product (AlPO4-34h). The AlPO4-34 is found to be less stable than either AlPO4-34F or AlPO4-34h, which is consistent with the fact that AlPO4-34 can only be prepared starting from AlPO4-34F. PB - Kluwer Academic Publ, Dordrecht T2 - Journal of Porous Materials T1 - Computational studies in the AlPO4-34 system EP - 242 IS - 3 SP - 239 VL - 8 DO - 10.1023/A:1012296908560 ER -
@article{ author = "Stojaković, D. and Rajić, Nevenka", year = "2001", abstract = "The lattice energies of the as-synthesized fluoride-containing chabazite-like aluminophosphate (AlPO4-34F) and of the corresponding metal-substituted materials [MeAPO-34F, Me = Mn(II), Co(II), Ni(II)] have been calculated in order to investigate the Al-site preference the transition metal substitution in the AlPO4-34F. The calculations show that the transition metal ions in MeAPO-34F should preferentially occupy octahedral Al3+ sites, and kinetic reasons are suggested as an explanation for the actual preference of tetrahedral sites. The lattice energies have also been calculated for the calcined AlPO4-34F material (AlPO4-34) and the rehydrated-calcined product (AlPO4-34h). The AlPO4-34 is found to be less stable than either AlPO4-34F or AlPO4-34h, which is consistent with the fact that AlPO4-34 can only be prepared starting from AlPO4-34F.", publisher = "Kluwer Academic Publ, Dordrecht", journal = "Journal of Porous Materials", title = "Computational studies in the AlPO4-34 system", pages = "242-239", number = "3", volume = "8", doi = "10.1023/A:1012296908560" }
Stojaković, D.,& Rajić, N.. (2001). Computational studies in the AlPO4-34 system. in Journal of Porous Materials Kluwer Academic Publ, Dordrecht., 8(3), 239-242. https://doi.org/10.1023/A:1012296908560
Stojaković D, Rajić N. Computational studies in the AlPO4-34 system. in Journal of Porous Materials. 2001;8(3):239-242. doi:10.1023/A:1012296908560 .
Stojaković, D., Rajić, Nevenka, "Computational studies in the AlPO4-34 system" in Journal of Porous Materials, 8, no. 3 (2001):239-242, https://doi.org/10.1023/A:1012296908560 . .