Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P

0461870 - ÚFCH JH 2017 RIV GB eng J - Journal Article
Morris, S. A. - Wheatley, P. S. - Položij, M. - Nachtigall, P. - Eliášová, Pavla - Čejka, Jiří - Lucas, T. C. - Hriljac, J. A. - Pinar, A. B. - Morris, R. E.
Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P.
Dalton Transactions. Roč. 45, č. 36 (2016), s. 14124-14130. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR GBP106/12/G015
Institutional support: RVO:61388955
Keywords : Distribution functions * Rietveld refinement * Zeolites
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.029, year: 2016

The disordered intermediate of the ADORable zeolite UTL has been structurally confirmed using the pair distribution function (PDF) technique. The intermediate, IPC-1P, is a disordered layered compound formed by the hydrolysis of UTL in 0.1 M hydrochloric acid solution. Its structure is unsolvable by traditional X-ray diffraction techniques. The PDF technique was first benchmarked against high-quality synchrotron Rietveld refinements of IPC-2 (OKO) and IPC-4 (PCR) – two end products of IPC-1P condensation that share very similar structural features. An IPC-1P starting model derived from density functional theory was used for the PDF refinement, which yielded a final fit of Rw = 18% and a geometrically reasonable structure. This confirms the layers do stay intact throughout the ADOR process and shows PDF is a viable technique for layered zeolite structure determination.
Permanent Link: http://hdl.handle.net/11104/0261432