Computational Design and Prediction of Interesting Not-Yet-Synthesized Structures of Inorganic Materials by Using Building Unit Concepts

Mellot‐Draznieks, Caroline; Girard, Stéphanie; Ferey, Gérard; Schön, J. Christian; Čančarević, Ž.; Jansen, Martin

doi:10.1002/1521-3765(20020916)8:18<4102::aid-chem4102>3.0.co;2-3

Cited by 112 publications

(81 citation statements)

References 13 publications

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“…[23][24][25]. Often, such materials are predicted theoretically, [26][27][28] however, their synthesis is difficult if not even impossible by employing standard preparation techniques commonly requiring high temperatures. A number of studies exist where metastable compounds have been successfully synthesized by mechanosynthesis (high-energy ball milling) carried out at room temperature by the use of shaker or planetary mills.…”

Section: Introductionmentioning

confidence: 99%

Access to metastable complex ion conductors via mechanosynthesis: preparation, microstructure and conductivity of (Ba,Sr)LiF3 with inverse perovskite structure

et al. 2011

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Highly metastable Ba 1Àx Sr x LiF 3 (0 < x # x max z 0.4) with an inverse perovskite structure analogous to that of BaLiF 3 was synthesized by soft mechanical treatment of BaF 2 and LiF together with SrF 2 at ambient temperature. Ex as well as in situ X-ray powder diffraction (XRPD) measurements show that heat treatment at 393 K initiates the decomposition of the mixed phase into BaLiF 3 , LiF and (Sr,Ba)F 2 . Structural details of the metastable compound (Ba,Sr)LiF 3 were investigated by ultrafast 19 F magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy. Interestingly, five magnetically inequivalent F sites were identified which correspond to fluorine anions coordinated by a variable number of Ba and Sr cations, respectively. Details from XRPD and NMR spectroscopy are discussed with respect to the formation mechanisms and thermal stability of the as prepared fluorides. Impedance spectroscopy is used to characterize (long-range) ionic transport properties. Results are compared with those obtained recently on mechanosynthesized BaLiF 3 .

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Section: Introductionmentioning

confidence: 99%

Access to metastable complex ion conductors via mechanosynthesis: preparation, microstructure and conductivity of (Ba,Sr)LiF3 with inverse perovskite structure

et al. 2011

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“…Methods have been presented that reduce this sampling problem, for example by agglomerating together small SBUs to create larger building blocks with fewer sticky atoms 73,78 , however this implies that one has a pre-conceived idea of the desired final structure (see Figure 2a) and reduces the predictive power of the algorithm.…”

Section: H1 Database Development and The Quest For Diversitymentioning

confidence: 99%

Computational development of the nanoporous materials genome

2017

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H1 Abstract.There is currently a large push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks (MOFs) and other related crystalline porous materials are not immune to this recent phenomenon, as evidenced by the proliferation of porous structure databases and computational gas adsorption screening studies over the past decade. The strive to identify the best materials for a variety of gas separation and storage applications has not only led to collections of thousands of synthesised structures, but the development of hypothetical material building algorithms.The materials databases assembled with these algorithms expand greatly on the range of complex pore structures that have been synthesised, with the rationale that we have discovered only a small fraction of realisable structures and expanding upon these will accelerate rational design. In this review, we highlight some of the methods developed to build these databases, and some of the important outcomes resulting from large-scale computational screening efforts. SummaryIn the field of nanoporous materials discovery, we are witnessing the emergence of big data analytics combined with traditional computational thermodynamics calculations. This review turns a critical eye on the current state of the art, with a focus on computational database generation and results from large-scale screening for gas separations. H1 Introduction.The discovery, in the late 19 th century, that zeolites could trap interesting and valuable particles in their pores opened up an entire field of research 1,2 . This seemingly simple phenomenon was an enormous boon to the oil and gas industry, seeing as how cheap, but effective porous materials could serve as a catalyst for hydrocarbon cracking. From their humble beginnings (being carved out of rock faces), zeolites, and their ability to selectively trap guests in their pores, have become integral in not only the oil and gas industry, but in detergents (as ion exchangers) and natural gas purification to name a few 1 .Zeolites have since enjoyed an almost exclusive dominance in porous materials research until the late 20 th century, when we began to observe the creation of more diverse materials in terms of chemistry, network connectivity, and physical properties.At present, there are a little over 200 known zeolite structures, which is only a small fraction of the total number of structures that have been predicted 3 . In addition, if we were also able to expand the chemical diversity of these materials beyond the conventional Si 4+ , O 2-, and Al 3+ ions found in zeolites, one could envision designing materials for virtually any gas separation application. Thus when the first articles arose in the 1990's characterising Metal-Organic Frameworks (MOFs) [4][5][6][7][8] , and later Covalent Organic Frameworks (COFs) 9,10 , Zeolitic Imidazolate Frameworks (ZIFs) 11 , and Porous Polymer Networks (PPNs) 12 the excitement was palpable. It was recognised early-on by Yaghi, O'Keeffe, ...

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“…A descrição precisa das propriedades que possam resultar do tamanho e forma dos poros, cavidades e canais, levou à necessidade do desenvolvimento de estratégias sistemáticas para estudos das redes tridimensionais (3D) (4;2) presentes nas estruturas cristalinas dos zeólitos. Tais estudos podem ser úteis tanto na determinação das estruturas dos zeólitos, como na sugestão de possíveis precursores a serem aplicados em determinada síntese [32][33][34][35][36] .…”

Section: Catáliseunclassified

Descrições estruturais cristalinas de zeólitos

Braga¹,

Morgon²

2007

Quím. Nova

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Recebido em 13/7/05; aceito em 10/2/06; publicado na web em 30/8/06 DESCRIPTIONS OF CRYSTALLINE STRUCTURES OF ZEOLITES. Crystalline structures of zeolites can be studied using different representations: the internal symmetry obtained by X-Ray or neutron diffraction crystallography techniques or a systematic analysis of the basic structural units which can be arranged to build the geometries of each kind of zeolite. In this work the basic concepts of three building units, SBU (Secondary Building Units), SSU (Structural SubUnits) and PBU (Periodic Building Units) are presented. The properties of the resulting crystalline structures are discussed (pores, cavities, channels), describing the influence of each one of these properties in processes of physical-chemical interest. Representative case studies of known zeolite crystalline structures are also discussed in terms of their space group classification.Keywords: zeolites; crystalline structures; building units. INTRODUÇÃOO primeiro zeólito mineral (stilbita) foi descoberto na Suécia, pelo Barão Cronstedt (1756); no entanto apenas em 1926 as características de adsorção dos zeólitos (em especial a chabazita) foram atribuídas aos pequenos poros de cerca de 5 Å de diâmetro, que possibilitam a inserção de pequenas moléculas excluindo as maiores, surgindo, assim, o termo "peneira molecular". No final da dé-cada de 40 surgiram os primeiros zeólitos sintéticos, primeiramente a mordenita e depois a produção comercial dos zeólitos A ou LTA ("Linde Type A", referente à "Linde Division" da organização "Union Carbide"), X ("Linde Type X") e Y ("Linde Type Y"). A grande explosão ocorreu nas décadas de 80 e 90, com o desenvolvimento de espécies com microporos polimórficos baseados em aluminofosfatos e metalosílica 1 . Pesquisas recentes têm se preocupado em estudar zeólitos que "limpem" os processos de produção, adequando o produto às exigências ecológicas, mas evitando-se um aumento significativo dos custos. Por ex., o desenvolvimento de zeólitos que limitem a porcentagem de enxofre em 0,05% do diesel combustível 2 ; processos de catalisadores alternativos à degradação térmica usada na reciclagem de derivados do petróleo, principalmente plásticos, como polietileno 3 ; ou, ainda, propostas para conversão de hidrocarbonetos presentes no gás natural (metano, etano, propano, etc) 4-pode se ligar a um segundo de maneira a formar uma cadeia linear sem ramificações ou uma estrutura ramificada, altamente empacotada, ou mesmo uma série não ramificada, mas com periodicidade diferente, ou seja, variando-se o número de tetraedros ligados na cadeia até uma repetição do agrupamento. Isto ocorre com minerais como o piroxeno (periodicidade 2) e com a alamosita (periodicidade 12), estruturalmente formados por tetraedros ligados em cadeias não ramificadas 5 . Mesmo existindo vários zeólitos naturais, a indústria direciona seus investimentos à produção de catalisadores zeolíticos sintéti-cos. A isto pode-se atribuir três razões principais 6 : os zeólitos naturais apresentam em sua grande maior...

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Computational Design and Prediction of Interesting Not-Yet-Synthesized Structures of Inorganic Materials by Using Building Unit Concepts

Cited by 112 publications

References 13 publications

Access to metastable complex ion conductors via mechanosynthesis: preparation, microstructure and conductivity of (Ba,Sr)LiF3 with inverse perovskite structure

Access to metastable complex ion conductors via mechanosynthesis: preparation, microstructure and conductivity of (Ba,Sr)LiF3 with inverse perovskite structure

Computational development of the nanoporous materials genome

Descrições estruturais cristalinas de zeólitos

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