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

Samuel A. Morris; Paul S. Wheatley; Miroslav Polozij; Petr Nachtigall; Pavla Eliasova; Jiri Cejka; Timothy C. A. Lucas; Joseph Hriljac; Anna B. Pinar; Russell E. Morris

doi:10.1039/C6DT02612E

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

Samuel A. Morris, Paul S. Wheatley, Miroslav Polozij, Petr Nachtigall, Pavla Eliasova, Jiri Cejka, Timothy C. A. Lucas, Joseph Hriljac, Anna B. Pinar, Russell E. Morris

Chemistry

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Abstract

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 0.1M hydrochloric acid solution. Its structure is unsolveable 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.

Original language	English
Pages (from-to)	14124-14130
Journal	Dalton Transactions
Volume	45
Issue number	36
Early online date	10 Aug 2016
DOIs	https://doi.org/10.1039/C6DT02612E
Publication status	Published - 28 Sept 2016

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Morris_et_al_Combined_PDF_Rietveld_Studies_Dalton_Transactions
Final version of record available online at: http://dx.doi.org/10.1039/C6DT02612E
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title = "Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P",

abstract = "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 0.1M hydrochloric acid solution. Its structure is unsolveable 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.",

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T1 - Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P

AU - Morris, Samuel A.

AU - Wheatley, Paul S.

AU - Polozij, Miroslav

AU - Nachtigall, Petr

AU - Eliasova, Pavla

AU - Cejka, Jiri

AU - Lucas, Timothy C. A.

AU - Hriljac, Joseph

AU - Pinar, Anna B.

AU - Morris, Russell E.

PY - 2016/9/28

Y1 - 2016/9/28

N2 - 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 0.1M hydrochloric acid solution. Its structure is unsolveable 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.

AB - 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 0.1M hydrochloric acid solution. Its structure is unsolveable 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.

U2 - 10.1039/C6DT02612E

DO - 10.1039/C6DT02612E

M3 - Article

SN - 1477-9226

VL - 45

SP - 14124

EP - 14130

JO - Dalton Transactions

JF - Dalton Transactions

IS - 36

ER -

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

Abstract

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