From Double‐Four‐Ring Germanosilicates to New Zeolites: In Silico Investigation

ChemPhysChem - Tập 15 Số 14 - Trang 2972-2976 - 2014
Michal Trachta1, Ota Bludský1, Jiřı́ Čejka2, Russell E. Morris3, Petr Nachtigall4
1Institute of Organic Chemistry and Biochemistry, AS ČR, Flemingovo nám. 2, 16610 Prague (Czech Republic)
2Department of Synthesis and Catalysis, J. Heyrovský Institute of Physical Chemistry Academy of Sciences of Czech Republic, v.v.i., Dolejškova 3,182 23 Prague 8,Czech Republic
3EaStCHEM School of Chemistry, University of St Andrews, St Andrews KY16 9ST, UK
4Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 12840 Prague 2, Czech Republic

Tóm tắt

AbstractTo 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.

Từ khóa


Tài liệu tham khảo

10.1002/anie.200904016

10.1002/ange.200904016

 

10.1002/anie.201306744

10.1002/ange.201306744

10.1002/anie.201306527

10.1021/ja200741r

10.1021/cr400600f

10.1038/nmat3455

10.1038/nchem.1662

10.1021/cm303260z

10.1016/j.cattod.2012.07.018

 

10.1021/jp906984z

10.1038/342260a0

10.1107/S0021889805002384

10.1021/ar800124u

10.1016/j.micromeso.2004.06.013

10.1039/c0cp02255a

10.1002/ange.200700666

10.1002/anie.200700666

10.1021/cm401471r

10.1038/nmat1090

10.1002/anie.201206340

10.1002/ange.201206340

10.1038/nmat1784

C. Baerlocher L. B. McCusker Database of Zeolite Structures:http://www.iza‐structure.org/databases/.

 

10.1021/ja306013k

10.1021/cm4015095

M. D. Foster M. M. J. Treacy Database of Hypothetical Zeolite Structures: http://www.hypotheticalzeolites.net.

10.1038/382604a0

10.1103/PhysRevB.48.13115

10.1103/PhysRevLett.77.3865

10.1103/PhysRevB.50.17953

10.1103/PhysRevB.82.081101

10.1002/cphc.200900057

10.1107/S0021889883010985

Thông tin
Thông tin xuất bản

ChemPhysChem

Tập 15 Số 14

2972-2976

Thông tin tác giả