From double-four-ring germanosilicates to new zeolites: in silico investigation

Michal Trachta; Ota Bludský; Jiří Čejka; Russell E Morris; Petr Nachtigall

doi:10.1002/cphc.201402358

From double-four-ring germanosilicates to new zeolites: in silico investigation

Michal Trachta, Ota Bludský, Jiří Čejka, Russell E Morris, Petr Nachtigall

Research output: Contribution to journal › Article › peer-review

Abstract

To date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double-four ring (D4R) connecting the dense two-dimensional layers [Nature Chem. 2013, 5, 628]. The corresponding experimental protocol, Assembly-Disassembly-Organization-Reassembly (ADOR), is explored in this contribution with an in silico investigation. The structure and properties of hypothetical zeolites that could be obtained from zeolites with IWW, IWV, IWR, ITR, and ITH topologies using the ADOR protocol are reported based on a computational investigation. A total of 20 new structures are presented together with their characteristics.

Original language	English
Pages (from-to)	2972-2976
Number of pages	5
Journal	ChemPhysChem
Volume	15
Issue number	14
Early online date	22 Jul 2014
DOIs	https://doi.org/10.1002/cphc.201402358
Publication status	Published - 6 Oct 2014

Keywords

density functional calculations
in silico studies
structure
synthesis
zeolites

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10.1002/cphc.201402358

Manuscirpt CPC revised
This is the peer reviewed version of the following article: Trachta, M., Bludský, O., Čejka, J., Morris, R. E., & Nachtigall, P. (2014). From double-four-ring germanosilicates to new zeolites: in silico investigation. ChemPhysChem, 15(14), 2972-6, which has been published in final form at http://dx.doi.org/10.1002/cphc.201402358. This article may be used for non-commercial purposes in accordance With Wiley-VCH Terms and Conditions for self-archiving
Accepted author manuscript, 792 KB

Assembly Disassembly Reassembly: Assembly disassembly reassembly - New routes to extended structures and their impact
Morris, R. E. (PI)
EPSRC
1/08/13 → 31/07/18
Project: Fellowship

Cite this

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title = "From double-four-ring germanosilicates to new zeolites: in silico investigation",

abstract = "To date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double-four ring (D4R) connecting the dense two-dimensional layers [Nature Chem. 2013, 5, 628]. The corresponding experimental protocol, Assembly-Disassembly-Organization-Reassembly (ADOR), is explored in this contribution with an in silico investigation. The structure and properties of hypothetical zeolites that could be obtained from zeolites with IWW, IWV, IWR, ITR, and ITH topologies using the ADOR protocol are reported based on a computational investigation. A total of 20 new structures are presented together with their characteristics.",

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note = "The authors acknowledge financial support from the Grant Agency of the Czech Republic (Center of Excellence—P106/12/G015). R.E.M. thanks the Royal Society for provision of an industry fellowship and the E.P.S.R.C. for funding (EP/K025112/1).",

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AU - Čejka, Jiří

AU - Morris, Russell E

AU - Nachtigall, Petr

N1 - The authors acknowledge financial support from the Grant Agency of the Czech Republic (Center of Excellence—P106/12/G015). R.E.M. thanks the Royal Society for provision of an industry fellowship and the E.P.S.R.C. for funding (EP/K025112/1).

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N2 - To date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double-four ring (D4R) connecting the dense two-dimensional layers [Nature Chem. 2013, 5, 628]. The corresponding experimental protocol, Assembly-Disassembly-Organization-Reassembly (ADOR), is explored in this contribution with an in silico investigation. The structure and properties of hypothetical zeolites that could be obtained from zeolites with IWW, IWV, IWR, ITR, and ITH topologies using the ADOR protocol are reported based on a computational investigation. A total of 20 new structures are presented together with their characteristics.

AB - To date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double-four ring (D4R) connecting the dense two-dimensional layers [Nature Chem. 2013, 5, 628]. The corresponding experimental protocol, Assembly-Disassembly-Organization-Reassembly (ADOR), is explored in this contribution with an in silico investigation. The structure and properties of hypothetical zeolites that could be obtained from zeolites with IWW, IWV, IWR, ITR, and ITH topologies using the ADOR protocol are reported based on a computational investigation. A total of 20 new structures are presented together with their characteristics.

KW - density functional calculations

KW - in silico studies

KW - structure

KW - synthesis

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From double-four-ring germanosilicates to new zeolites: in silico investigation

Abstract

Keywords

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

Cite this