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

Samuel Alexander Morris; Paul Stewart Wheatley; Miroslav Položij; Petr Nachtigall; Pavla Eliášová; Jiří Čejka; Tim Lucas; Joseph Hriljac; Ana Pinar; Russell Edward Morris

doi:10.1039/C6DT02612E

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

Samuel Alexander Morris, Paul Stewart Wheatley, Miroslav Položij, Petr Nachtigall, Pavla Eliášová, Jiří Čejka, Tim Lucas, Joseph Hriljac, Ana Pinar, Russell Edward Morris

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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
Number of pages	7
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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Copyright 2016 the Authors. This work is made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at: https://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.",

author = "Morris, {Samuel Alexander} and Wheatley, {Paul Stewart} and Miroslav Polo{\v z}ij and Petr Nachtigall and Pavla Eli{\'a}{\v s}ov{\'a} and Ji{\v r}{\'i} {\v C}ejka and Tim Lucas and Joseph Hriljac and Ana Pinar and Morris, {Russell Edward}",

note = "The Authors would like to thank: The EPSRC (grant EP/K025112/1) and the Czech Science Foundation grant no. P106/12/G015 (Centre of Excellence) for funding opportunities and beam lines I15 and I11 at the Diamond Light Source. Nicola Casati and Antonio Cervelino from the MS Powder beamline at the Swiss Light Source are acknowledged for their support in the data collection. A.B.P. acknowledges the support of the European Community under a Marie Curie Intra-European Fellowship for Career Development.",

year = "2016",

month = sep,

day = "28",

doi = "10.1039/C6DT02612E",

language = "English",

volume = "45",

pages = "14124--14130",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "ROYAL SOC CHEMISTRY",

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

AU - Morris, Samuel Alexander

AU - Wheatley, Paul Stewart

AU - Položij, Miroslav

AU - Nachtigall, Petr

AU - Eliášová, Pavla

AU - Čejka, Jiří

AU - Lucas, Tim

AU - Hriljac, Joseph

AU - Pinar, Ana

AU - Morris, Russell Edward

N1 - The Authors would like to thank: The EPSRC (grant EP/K025112/1) and the Czech Science Foundation grant no. P106/12/G015 (Centre of Excellence) for funding opportunities and beam lines I15 and I11 at the Diamond Light Source. Nicola Casati and Antonio Cervelino from the MS Powder beamline at the Swiss Light Source are acknowledged for their support in the data collection. A.B.P. acknowledges the support of the European Community under a Marie Curie Intra-European Fellowship for Career Development.

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.

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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

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Assembly Disassembly Reassembly: Assembly disassembly reassembly - New routes to extended structures and their impact

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

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Assembly Disassembly Reassembly: Assembly disassembly reassembly - New routes to extended structures and their impact

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