Designed metal-organic frameworks with potential for multi-component hydrocarbon separation

Aluminum metal–organic frameworks: From structures to applications

Stimuli-responsive circularly polarized luminescence (CPL) materials are ideal for information anti-countering applications, but the best-performing materials have not yet been identified. This work presents enantiomorphic hybrid antimony halides R-(C5H12NO)2SbCl5 (1) and S-(C5H12NO)2SbCl5 (2) showing mirror-imaged CPL activity with a dissymmetry factor of 1.2 × 10-3. Interestingly, the DMF-induced structural transformation is realized to obtain non-emissive R-(C5H12NO)2SbCl5·DMF (3) and S-(C5H12NO)2SbCl5·DMF (4) upon exposure to DMF vapor. The transformation process is reversed upon heating. DFT calculations showed that the DMF-induced-quenched-luminescence is attributed to the intersection of the ground and excited state curves on the configuration coordinates. Unexpectedly, the nanocrystals of the chiral antimony halides 1 and 2 were prepared and indicate the excellent solution process performance. The reversible PL and CPL switching gives the system applications in information technology, anti-counterfeiting, encryption-decryption, and logic gates.

Multiple Stimuli-Responsive Luminescent Chiral Hybrid Antimony Chlorides for Anti-Counterfeiting and Encryption Applications.

Considering the important application foundation of propylene (C3H6) and ethylene (C2H4) production, as well as methane (CH4), in petrochemical industries, this report comprehensively investigated an innovative MOF material (Zn-BPZ-SA) that was synthesized by 3,3′,5,5′-tetramethyl-4,4′-bipyrazole (H2BPZ) and squaric acid (H2SA) for separating methanol-to-olefins (MTO) products (C3H6/C2H4 mixtures) and natural gas (C3H8/C2H6/CH4 mixtures). Zn-BPZ-SA with great resistance toward water and exceptional thermal stability (520 °C), can preferentially adsorb C3H8 and C3H6 rather than C2H6 and C2H4, and in particular, reveals high C3H6 and C3H8 uptakes of 46.6 and 48.0 cm3 g–1 under the crucial low pressure (10 kPa, 298 K). The experimental and simulated transient breakthroughs for C3H6/C2H4 binary mixtures and C3H8/C2H6/CH4 ternary mixtures demonstrated that the MOF can separate these mixtures with long breakthrough time differences, yielding high-purity (>99.95%) products with high productivities: C2H4 (21.9–142.8 L kg–1) and CH4 (34.9–73.0 L kg–1). The excellent separation abilities can be attributed to the rich accessbile O/N and methyl binding sites scattered at the pore surfaces in framework. 

Rational Construction of Ultrahigh Thermal Stable MOF for Efficient Separation of MTO Products and Natural Gas

Metal-organic frameworks (MOFs) are highly tunable materials with potential for use as porous media in non-thermal adsorption or membrane-based separations. However, many separations target molecules with sub-angstrom differences in size, requiring precise control over the pore size. Herein, we demonstrate that this precise control can be achieved by installing a three-dimensional linker in an MOF with one-dimensional channels. Specifically, we synthesized single crystals and bulk powder of NU-2002, an isostructural framework to MIL-53 with bicyclo[1.1.1]pentane-1,3-dicarboxylic acid as the organic linker component. Using variable-temperature X-ray diffraction studies, we show that increasing linker dimensionality limits structural breathing relative to MIL-53. Furthermore, single-component adsorption isotherms demonstrate the efficacy of this material for separating hexane isomers based on the different sizes and shapes of these isomers.

Engineering Metal-Organic Frameworks for Selective Separation of Hexane Isomers Using 3-Dimensional Linkers.

The fine-tuning of the pore structure of metal-organic frameworks (MOFs) is of critical importance to developing energy-efficient processes for the challenging separation of structurally similar molecules. Herein, we demonstrate a strategy to realize a quasi-three-dimensional refinement of the pore structure that utilizes the tunability of ring size and number in polycycloalkane-dicarboxylate ligands. Two hydrolytically stable MOFs with a confined aliphatic pore environment, ZUL-C1 and ZUL-C2, were, for the first time, synthesized and applied in separating low-concentration C2-C3 hydrocarbons from natural gas and ultralow-concentration Xe from used nuclear fuel (UNF) off-gas. Validated by X-ray diffraction and modeling, an expansion of the polycycloalkane moiety enables sub-angstrom contraction in specific directions and forms a pore surface with more alkyl sites, which affords stronger trapping of guest molecules with relatively higher polarizability. The resultant material exhibits record C2H6/CH4 and C3H8/CH4 selectivities coupled with a benchmark low-pressure C2H6 capacity in alkane mixture separation and also a benchmark Xe capacity at extremely diluted feed concentration and record Kr productivity for the Xe/Kr (20:80, v/v) mixture in Xe/Kr separation.

Tunable Confined Aliphatic Pore Environment in Robust Metal-Organic Frameworks for Efficient Separation of Gases with a Similar Structure.

Zero-dimensional (0D) hybrid metal halides with perfect host-guest structures are promising candidates to construct circularly polarized luminescence (CPL)-active materials. However, it still remains challenging to obtain 0D chiral metal halides with simultaneously strong CPL and high photoluminescence quantum yield. Here, a new enantiomeric pair of 0D hybrid lead-tin bromides, (RR/SS-C6N2H16)2Pb0.968Sn0.032Br6·2H2O (R/S-PbSnBr·H2O), is reported. The R/S-PbSnBr·H2O compounds not only show intriguing self-trapped exciton emissions with near-unity quantum yield, but also present intense CPL with a dissymmetry factor glum of ± 3.0 × 10-3. Such CPL activities originate from the asymmetric [SnBr6]4- luminophores in R/S-PbSnBr·H2O, due to the induced structural chirality by the organic ligands via N-H···Br hydrogen bonds. Furthermore, CPL emissions with tunable colors from R/S-PbSnBr·H2O and dehydrated compounds are reversibly observed, which extends their chiroptical applications.

Circularly Polarized Luminescence from Zero-Dimensional Hybrid Lead-Tin Bromide with Near-Unity Photoluminescence Quantum Yield.

Organic-inorganic hybrid semiconductors, of which organometal halide perovskites are representative examples, have drawn significant research interest as promising candidates for next-generation optoelectronic applications. This interest is mainly ascribed to the emergent optoelectronic properties of the hybrid semiconductors that are distinct from those of their purely inorganic and organic counterparts as well as different material fabrication strategies and the other material (e.g., mechanical) properties that combine the advantages of both. Herein, we present a high-throughput first-principles material screening study of the hybrid heterostructured semiconductors (HHSs) that differ entirely from organometal halide perovskite hybrid ion-substituting semiconductors. HHSs crystallize as superlattice structures composed of inorganic tetrahedrally coordinated semiconductor sublayers and organic sublayers made of bidentate chain-like molecules. By changing the composition (e.g., IV, III-V, II-VI, I-III-VI2 semiconductor) and polymorph (e.g., wurtzite and zinc-blende) of the inorganic components, the type of organic molecules (e.g., ethylenediamine, ethylene glycol, and ethanedithiol), and the thickness of the composing layers across 234 candidate HHSs, we investigated their thermodynamic, electronic structure, and optoelectronic properties. Thermodynamic stability analysis indicates the existence of 96 stable HHSs beyond the ZnTe/ZnSe-based ones synthesized experimentally. The electronic structure and optoelectronic properties of HHSs can be modulated over a wide range by manipulating their structural variants. A machine learning approach was further applied to the high-throughput calculated data to identify the critical descriptors determining thermodynamic stability and electronic band gap. Our results indicate promising prospects and provide valuable guidance for the rational design of organic-inorganic hybrid heterostructured semiconductors for potential optoelectronic applications.

Design of Organic-Inorganic Hybrid Heterostructured Semiconductors via High-Throughput Materials Screening for Optoelectronic Applications.

Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for materials science research and new materials design. The existing databases of inorganic crystal structure prototypes were mostly constructed by classifying materials in terms of the crystallographic space group information. Herein, we employed a distinct strategy to construct the inorganic crystal structure prototype database, relying on the classification of materials in terms of local atomic environments (LAEs) accompanied by unsupervised machine learning method. Specifically, we adopted a hierarchical clustering approach onto all experimentally known inorganic crystal structure data to identify structure prototypes. The criterion for hierarchical clustering is the LAE represented by the state-of-the-art structure fingerprints of the improved bond-orientational order parameters and the smooth overlap of atomic positions. This allows us to build up a LAE-based Inorganic Crystal Structure Prototype Database (LAE-ICSPD) containing 15,613 structure prototypes with defined stoichiometries. In addition, we have developed a Structure Prototype Generator Infrastructure (SPGI) package, which is a useful toolkit for structure prototype generation. Our developed SPGI toolkit and LAE-ICSPD are beneficial for investigating inorganic materials in a global way as well as accelerating the materials discovery process in the data-driven mode.

/pdf/inorganic-crystal-structure-prototype-database-based-on-29vfrgo3.pdf

Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments.

Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A2BX6: A DFT Study

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Xin He

Author Tools

Chat about Author