In silico prediction and screening of modular crystal structures via a high-throughput genomic approach

Abstract

High-throughput computational methods capable of predicting, evaluating and identifying promising synthetic candidates with desired properties are highly appealing to today's scientists. Despite some successes, in silico design of crystalline materials with complex three-dimensionally extended structures remains challenging. Here we demonstrate the application of a new genomic approach to ABC-6 zeolites, a family of industrially important catalysts whose structures are built from the stacking of modular six-ring layers. The sequences of layer stacking, which we deem the genes of this family, determine the structures and the properties of ABC-6 zeolites. By enumerating these gene-like stacking sequences, we have identified 1,127 most realizable new ABC-6 structures out of 78 groups of 84,292 theoretical ones, and experimentally realized 2 of them. Our genomic approach can extract crucial structural information directly from these gene-like stacking sequences, enabling high-throughput identification of synthetic targets with desired properties among a large number of candidate structures.

Retrosynthetic Co-Templating Method for the Preparation of Silicoaluminophosphate Molecular Sieves

“…Comparison between the PXRD patterns and the simulated pattern of ideal, fault-free SSZ-52 shows that pure SAPO (SFW) (denoted STA-18) was obtained with a Si/Al ratio of 0.3 ( Figure S12). When the Si/Al ratio was reduced, additional unknown phases co-crystallised together with STA- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 28 trimethylamine and diDABCO-C (6,7,8), respectively. The overall chemical composition determined for the three as-prepared materials is reported in Table 7.…”

“…Many of these would be expected to have outstanding properties in shape selective catalysis, and recent in silico assessment of their properties has suggested some of these could be ideal for target applications. 8,9 There has therefore been a tremendous synthetic effort towards the direct synthesis of novel structures. The most successful approach to new structures, particularly for materials with relatively low framework charge densities, is to use organic structure directing agents, OSDAs, which are typically alkylammonium cations or amines.…”

“…Li et al have recently enumerated the 84,292 hypothetical structures in this family with repeat units up to 16 layers and identified by modelling the 1,127 of these that are most likely to be feasible. 8 We chose to investigate a subset of ABC-6 structures that contain gme cages as one of two types of void (cages, channels) present, and limited our approach to targeting structure types comprising only D6R units (and not single 6Rs). This choice was made because the gme cage looked like a suitable target to template, and because our previous work on families of materials built only from D6Rs had shown structure direction via OSDAs to be feasible in this system.…”

Ten Years of Aberration Corrected Electron Microscopy for Ordered Nanoporous Materials

“…ABC‐6 family of polytypes are built through different stacking sequences (described as, A, B and C layers) and they presented this type of desired topology. Up to now, 22 polytypes of the ABC‐6 family have been reported, each of them with its own characteristic stacking sequence, although thousands of them have been theoretically predicted, giving as a result a very active area in zeolite synthesis as new ABC‐6 type materials are yet to be discovered, usually by the use of innovative organic structure directing agents to act as template for specific cages during crystallization. In 2017 Turrina et al .…”

High-throughput syntheses of iron phosphite open frameworks in ionic liquids

“…The discovery of new structures needs a large amount of experimental efforts, which can be diminished by using high-throughput approaches. In the synthesis procedure, the application of high-throughput approaches for materials science can help researchers to rapid screen the variables, raising the number of samples produced and characterized [1][2][3]. In 1998, Wendelbo's group [4] presented the high-throughput technique into zeolite syntheses, which has showed its formidable strength in the fast optimization of synthetic conditions of known zeolites [5][6][7] and in the discovery of new structures [8][9][10].…”