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

Trachta, Michal; Bludský, Ota; Čejka, Jiřı́; Morris, Russell E.; Nachtigall, Petr

doi:10.1002/cphc.201402358

Cited by 33 publications

(26 citation statements)

References 33 publications

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“…115 The synthesis of zeolites containing double four-membered ring (D4R) structures depends critically on the presence of Ge in the synthesis mixture and several theoretical studies have shown Ge atoms are the most stable in D4R positions. Acid leaching requires that germanium is located in a four-ring parallel to the UTL layers, that can be dislodged selectively from the structure.…”

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confidence: 99%

Advances in theory and their application within the field of zeolite chemistry

et al. 2015

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Zeolites are versatile and fascinating materials which are vital for a wide range of industries, due to their unique structural and chemical properties, which are the basis of applications in gas separation, ion exchange and catalysis. Given their economic impact, there is a powerful incentive for smart design of new materials with enhanced functionalities to obtain the best material for a given application. Over the last decades, theoretical modeling has matured to a level that model guided design has become within reach. Major hurdles have been overcome to reach this point and almost all contemporary methods in computational materials chemistry are actively used in the field of modeling zeolite chemistry and applications. Integration of complementary modeling approaches is necessary to obtain reliable predictions and rationalizations from theory. A close synergy between experimentalists and theoreticians has led to a deep understanding of the complexity of the system at hand, but also allowed the identification of shortcomings in current theoretical approaches. Inspired by the importance of zeolite characterization which can now be performed at the single atom and single molecule level from experiment, computational spectroscopy has grown in importance in the last decade. In this review most of the currently available modeling tools are introduced and illustrated on the most challenging problems in zeolite science. Directions for future model developments will be given.

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confidence: 99%

Advances in theory and their application within the field of zeolite chemistry

et al. 2015

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“…Only topologically unique structures were considered in the DFT optimization step. Topology analysis (coordination sequences and vertex symbols) was carried out using a home-made program written in MATLAB [17]. Using the topological analysis, the UTL-D4R(C2/m), UTL-S4R(C2) and IWV-S4R(P1) materials were identified as known zeolite frameworks PCR, OKO and NES, respectively.…”

Section: Models and Approximationsmentioning

confidence: 99%

The ADOR synthesis of new zeolites: In silico investigation

2015

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“…The structures of IPC-9 and IPC-10 ( Figure 3) can be recognised as those expected from our predictions simply by comparing the calculated and experimental powder X-ray diffraction patterns. 23,24 The structures are then confirmed by whole pattern (Le Bail type) refinement of the unit cells against the X-ray diffraction data. In the case of IPC-9 the structure was further confirmed by Rietveld refinement of the structural model against the X-ray diffraction data.…”

Section: Resultsmentioning

confidence: 88%

Synthesis of ‘unfeasible’ zeolites

et al. 2015

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Zeolites are porous aluminosilicate materials that have found applications in many different technologies. However, although simulations suggest that there are millions of possible zeolite topologies, only a little over 200 zeolite frameworks of all compositions are currently known, of which about 50 are pure silica materials. This is known as the zeolite conundrum--why have so few of all the possible structures been made? Several criteria have been formulated to explain why most zeolites are unfeasible synthesis targets. Here we demonstrate the synthesis of two such 'unfeasible' zeolites, IPC-9 and IPC-10, through the assembly-disassembly-organization-reassembly mechanism. These new high-silica zeolites have rare characteristics, such as windows that comprise odd-membered rings. Their synthesis opens up the possibility of preparing other zeolites that have not been accessible by traditional solvothermal synthetic methods. We envisage that these findings may lead to a step change in the number and types of zeolites available for future applications.

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

Cited by 33 publications

References 33 publications

Advances in theory and their application within the field of zeolite chemistry

Advances in theory and their application within the field of zeolite chemistry

The ADOR synthesis of new zeolites: In silico investigation

Synthesis of ‘unfeasible’ zeolites

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