dc.creator | Stojaković, D. | |
dc.creator | Rajić, Nevenka | |
dc.date.accessioned | 2021-03-10T09:57:00Z | |
dc.date.available | 2021-03-10T09:57:00Z | |
dc.date.issued | 2001 | |
dc.identifier.issn | 1380-2224 | |
dc.identifier.uri | http://TechnoRep.tmf.bg.ac.rs/handle/123456789/378 | |
dc.description.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. | en |
dc.publisher | Kluwer Academic Publ, Dordrecht | |
dc.rights | restrictedAccess | |
dc.source | Journal of Porous Materials | |
dc.subject | chabazite zeolite | en |
dc.subject | aluminophosphates | en |
dc.subject | GULP program | en |
dc.subject | catalyst | en |
dc.title | Computational studies in the AlPO4-34 system | en |
dc.type | article | |
dc.rights.license | ARR | |
dc.citation.epage | 242 | |
dc.citation.issue | 3 | |
dc.citation.other | 8(3): 239-242 | |
dc.citation.rank | M22 | |
dc.citation.spage | 239 | |
dc.citation.volume | 8 | |
dc.identifier.doi | 10.1023/A:1012296908560 | |
dc.identifier.scopus | 2-s2.0-0035482852 | |
dc.identifier.wos | 000171486400008 | |
dc.type.version | publishedVersion | |