Pentafluorosulfanyl group: an emerging tool in optoelectronic materials

Density functional theory’s (DFT) full potential linearized augmented plane wave method has been used to explore the structural and optoelectronic properties of bismuth-based tetragonal BiOCl, BiOBr and BiOI semiconductors. The generalized gradient approximation (GGA) has been used for structural optimization to approximate lattice constants and bulk moduli, which are found to be consistent with the current literature. Electronic band structures are computed using the modified Becke and Johnson generalized gradient approximation (mBJ) and within the Engel and Vosko generalized gradient approximation (EV-GGA), respectively. Based on the band structure analysis, these functional materials are indirect bandgap semiconductors with a wide range of potential applications. In addition, optical properties are also computed within mBJ and found to be appealing for optoelectronics and photocatalysis.

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Iridium-catalysed borylation of pyrene – a powerful route to novel optoelectronic materials

New Journal of Chemistry ◽

10.1039/d1nj00538c ◽

2021 ◽

Author(s):

Yufeng Zhang ◽

Leibo Tan ◽

Junqing Shi ◽

Lei Ji

Keyword(s):

Optoelectronic Properties ◽

Optoelectronic Materials ◽

Pyrene Derivatives

We summarized the Ir-catalysed borylation of PAHs, especially pyrene, and the optoelectronic materials generated by following this chemistry. The optoelectronic properties of pyrene derivatives have also been discussed.

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Characterizing Bacterial Cellulose Produced byKomagataeibacter sucrofermentans H-110 on Molasses Medium and Obtaining a Biocomposite Based on It for the Adsorption of Fluoride

Polymers ◽

10.3390/polym13091422 ◽

2021 ◽

Vol 13 (9) ◽

pp. 1422

Author(s):

Viktor V. Revin ◽

Alexander V. Dolganov ◽

Elena V. Liyaskina ◽

Natalia B. Nazarova ◽

Anastasia V. Balandina ◽

...

Keyword(s):

Composite Material ◽

Adsorption Capacity ◽

Bacterial Cellulose ◽

Functional Materials ◽

Degree Of Crystallinity ◽

Maximum Adsorption Capacity ◽

Fluoride Ions ◽

Sorption Ability ◽

Wide Range ◽

Biocomposite Material

Currently, there is an increased demand for biodegradable materials in society due to growing environmental problems. Special attention is paid to bacterial cellulose, which, due to its unique properties, has great prospects for obtaining functional materials for a wide range of applications, including adsorbents. In this regard, the aim of this study was to obtain a biocomposite material with adsorption properties in relation to fluoride ions based on bacterial cellulose using a highly productive strain of Komagataeibacter sucrofermentans H-110 on molasses medium. Films of bacterial cellulose were obtained. Their structure and properties were investigated by FTIR spectroscopy, NMR, atomic force microscopy, scanning electron microscopy, and X-ray structural analysis. The results show that the fiber thickness of the bacterial cellulose formed by the K. sucrofermentans H-110 strain on molasses medium was 60–90 nm. The degree of crystallinity of bacterial cellulose formed on the medium was higher than on standard Hestrin and Schramm medium and amounted to 83.02%. A new biocomposite material was obtained based on bacterial cellulose chemically immobilized on its surface using atomic-layer deposition of nanosized aluminum oxide films. The composite material has high sorption ability to remove fluoride ions from an aqueous medium. The maximum adsorption capacity of the composite is 80.1 mg/g (F/composite). The obtained composite material has the highest adsorption capacity of fluoride from water in comparison with other sorbents. The results prove the potential of bacterial cellulose-based biocomposites as highly effective sorbents for fluoride.

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Advanced Functional Materials Based on Nanocellulose for Pharmaceutical/Medical Applications

Pharmaceutics ◽

10.3390/pharmaceutics13081125 ◽

2021 ◽

Vol 13 (8) ◽

pp. 1125

Author(s):

Raluca Nicu ◽

Florin Ciolacu ◽

Diana E. Ciolacu

Keyword(s):

Rapid Development ◽

Cellulose Nanofibrils ◽

Functional Materials ◽

Medical Applications ◽

Bacterial Nanocellulose ◽

Green Materials ◽

Wide Range ◽

In Vivo Cytotoxicity

Nanocelluloses (NCs), with their remarkable characteristics, have proven to be one of the most promising “green” materials of our times and have received special attention from researchers in nanomaterials. A diversity of new functional materials with a wide range of biomedical applications has been designed based on the most desirable properties of NCs, such as biocompatibility, biodegradability, and their special physicochemical properties. In this context and under the pressure of rapid development of this field, it is imperative to synthesize the successes and the new requirements in a comprehensive review. The first part of this work provides a brief review of the characteristics of the NCs (cellulose nanocrystals—CNC, cellulose nanofibrils—CNF, and bacterial nanocellulose—BNC), as well as of the main functional materials based on NCs (hydrogels, nanogels, and nanocomposites). The second part presents an extensive review of research over the past five years on promising pharmaceutical and medical applications of nanocellulose-based materials, which have been discussed in three important areas: drug-delivery systems, materials for wound-healing applications, as well as tissue engineering. Finally, an in-depth assessment of the in vitro and in vivo cytotoxicity of NCs-based materials, as well as the challenges related to their biodegradability, is performed.

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Synthesis, Crystallography, Microstructure, Crystal Defects, Optical and Optoelectronic Properties of ZnO:CeO2 Mixed Oxide Thin Films

Photonics ◽

10.3390/photonics7040112 ◽

2020 ◽

Vol 7 (4) ◽

pp. 112

Author(s):

Qais M. Al-Bataineh ◽

Mahmoud Telfah ◽

Ahmad A. Ahmad ◽

Ahmad M. Alsaad ◽

Issam A. Qattan ◽

...

Keyword(s):

Thin Film ◽

Thin Films ◽

Refractive Index ◽

Mixed Oxide ◽

Visible Region ◽

Functional Materials ◽

Crystal Defects ◽

Optoelectronic Properties ◽

Oxide Thin Films ◽

Pure Ceo2

We report the synthesis and characterization of pure ZnO, pure CeO2, and ZnO:CeO2 mixed oxide thin films dip-coated on glass substrates using a sol-gel technique. The structural properties of as-prepared thin film are investigated using the XRD technique. In particular, pure ZnO thin film is found to exhibit a hexagonal structure, while pure CeO2 thin film is found to exhibit a fluorite cubic structure. The diffraction patterns also show the formation of mixed oxide materials containing well-dispersed phases of semi-crystalline nature from both constituent oxides. Furthermore, optical properties of thin films are investigated by performing UV–Vis spectrophotometer measurements. In the visible region, transmittance of all investigated thin films attains values as high as 85%. Moreover, refractive index of pure ZnO film was found to exhibit values ranging between 1.57 and 1.85 while for CeO2 thin film, it exhibits values ranging between 1.73 and 2.25 as the wavelength of incident light decreases from 700 nm to 400 nm. Remarkably, refractive index of ZnO:CeO2 mixed oxide-thin films are tuned by controlling the concentration of CeO2 properly. Mixed oxide-thin films of controllable refractive indices constitute an important class of smart functional materials. We have also investigated the optoelectronic and dispersion properties of ZnO:CeO2 mixed oxide-thin films by employing well-established classical models. The melodramatic boost of optical and optoelectronic properties of ZnO:CeO2 mixed oxide thin films establish a strong ground to modify these properties in a skillful manner enabling their use as key potential candidates for the fabrication of scaled optoelectronic devices and thin film transistors.

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High Flux Reactor Review and Reactivity Control Analysis

10.1115/icone28-64723 ◽

2021 ◽

Author(s):

Wang Lin ◽

Xu Wei ◽

Xie Fei

Keyword(s):

Control Analysis ◽

Control Mechanisms ◽

General Description ◽

High Flux ◽

High Flux Reactor ◽

Wide Range ◽

Versatile Tool ◽

Flux Reactor ◽

Safety Operation ◽

Reactivity Insertion

Abstract For over 60 years, research reactors have provided the world with a versatile tool to test materials and promote irradiation research, as well as to produce radioisotopes for medical treatments. The High Flux Reactor (HFR), as a water moderated and cooled, beryllium-reflected reactor has awarded more attention in recent years. There is a wide range of designs and applications for HFRs that based on their own situation to meet research requirements. For the purpose of reducing the volume and mass of the reactor, as well as ensuring the safety operation, it is necessary to determine the most effective reactivity control scheme, and analyze the corresponding reactivity insertion accidents. This paper is going to investigate typical high flux reactors within the same type with HFETR, summarize general description and characteristics, the uses of the high flux reactor, and reactivity control mechanisms. In addition, the associated reactivity insertion accidents were presented and analyzed. The analysis result will provide some references to further design and construction of high flux reactor.

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Understanding the interaction properties of an eco-friendly corrosion inhibitor on Zn (1 1 0) surface: Comprehensive DFT-based MD simulation

10.21203/rs.3.rs-135917/v1 ◽

2021 ◽

Author(s):

Atyeh Rahmanzadeh ◽

Mahyar Rezvani ◽

Masoud Darvish Ganji

Keyword(s):

Interaction Energy ◽

Active Sites ◽

Md Simulation ◽

Functional Materials ◽

Metallic Surfaces ◽

Theory Analysis ◽

Multiple Bonds ◽

Green Inhibitor ◽

Wide Range ◽

Interactive Nature

Abstract Regarding the deleterious effects of corrosion for a wide range of metals and alloys, many different techniques have been developed to protect the metals against corrosion. Utilizing organic inhibitors, especially those that contain heteroatoms and multiple bonds has been found an effective approach. In this research, the adsorption of a novel green inhibitor, Laurhydrazide N′-propan-3-one (LHP), on the Zn (110) surface was investigated using dispersion corrected DFT calculations. Interaction energy and electronic structures were calculated for different orientations of the inhibitor toward the Zn surface. The validity of calculated interaction energy has been verified by the MP2 level of theory. The AIM theory analysis revealed that LHP bound strongly to the Zn surface through its O active site and also its orientation affects greatly the interaction energy. Furthermore, diffusion of LHP through its O atoms active sites was observed with the state-of-the-art DFT-MD simulation during the simulation procedure that agrees well with the experiments for similar molecules adsorbed on the metal surfaces. The presented findings afford a vital insight into the interactive nature of adsorbed inhibitors on metallic surfaces and will help to develop advanced functional materials in coating technologies.

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Bio-Templating: An Emerging Synthetic Technique for Catalysts. A Review

Catalysts ◽

10.3390/catal11111364 ◽

2021 ◽

Vol 11 (11) ◽

pp. 1364

Author(s):

M. Carmen Herrera-Beurnio ◽

Jesús Hidalgo-Carrillo ◽

Francisco J. López-Tenllado ◽

Juan Martin-Gómez ◽

Rafael C. Estévez ◽

...

Keyword(s):

Active Sites ◽

Experimental Studies ◽

Functional Materials ◽

Inorganic Materials ◽

Hierarchical Organization ◽

Materials Synthesis ◽

Energy Capture ◽

Wide Range ◽

Mineralization Processes ◽

And Storage

In the last few years, researchers have focused their attention on the synthesis of new catalyst structures based on or inspired by nature. Biotemplating involves the transfer of biological structures to inorganic materials through artificial mineralization processes. This approach offers the main advantage of allowing morphological control of the product, as a template with the desired morphology can be pre-determined, as long as it is found in nature. This way, natural evolution through millions of years can provide us with new synthetic pathways to develop some novel functional materials with advantageous properties, such as sophistication, miniaturization, hybridization, hierarchical organization, resistance, and adaptability to the required need. The field of application of these materials is very wide, covering nanomedicine, energy capture and storage, sensors, biocompatible materials, adsorbents, and catalysis. In the latter case, bio-inspired materials can be applied as catalysts requiring different types of active sites (i.e., redox, acidic, basic sites, or a combination of them) to a wide range of processes, including conventional thermal catalysis, photocatalysis, or electrocatalysis, among others. This review aims to cover current experimental studies in the field of biotemplating materials synthesis and their characterization, focusing on their application in heterogeneous catalysis.

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A ladder coordination polymer based on Ca2+and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid): crystal structure and solution-state NMR study

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229616012328 ◽

2016 ◽

Vol 72 (9) ◽

pp. 685-691

Author(s):

Nutalapati Venkatramaiah ◽

Ricardo F. Mendes ◽

Artur M. S. Silva ◽

João P. C. Tomé ◽

Filipe A. Almeida Paz

Keyword(s):

Crystal Structure ◽

Coordination Polymer ◽

Phosphonic Acid ◽

Cyano Group ◽

Functional Materials ◽

One Dimensional ◽

Solution State ◽

Nmr Study ◽

Wide Range ◽

Organic Linker

The preparation of coordination polymers (CPs) based on either transition metal centres or rare-earth cations has grown considerably in recent decades. The different coordination chemistry of these metals allied to the use of a large variety of organic linkers has led to an amazing structural diversity. Most of these compounds are based on carboxylic acids or nitrogen-containing ligands. More recently, a wide range of molecules containing phosphonic acid groups have been reported. For the particular case of Ca2+-based CPs, some interesting functional materials have been reported. A novel one-dimensional Ca2+-based coordination polymer with a new organic linker, namely poly[[diaqua[μ4-(4,5-dicyano-1,2-phenylene)bis(phosphonato)][μ3-(4,5-dicyano-1,2-phenylene)bis(phosphonato)]dicalcium(II)] tetrahydrate], {[Ca2(C8H4N2O6P2)2(H2O)2]·4H2O}n, has been prepared at ambient temperature. The crystal structure features one-dimensional ladder-like∞1[Ca2(H2cpp)2(H2O)2] polymers [H2cpp is (4,5-dicyano-1,2-phenylene)bis(phosphonate)], which are created by two distinct coordination modes of the anionic H2cpp2−cyanophosphonate organic linkers: while one molecule is only bound to Ca2+cationsviathe phosphonate groups, the other establishes an extra single connectionviaa cyano group. Ladders close pack with water molecules through an extensive network of strong and highly directional O—H...O and O—H...N hydrogen bonds; the observed donor–acceptor distances range from 2.499 (5) to 3.004 (6) Å and the interaction angles were found in the range 135–178°. One water molecule was found to be disordered over three distinct crystallographic positions. A detailed solution-state NMR study of the organic linker is also provided.

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1,4-Azaborines: Origin, Modern Synthesis, and Applications as Optoelectronic Materials

Synthesis ◽

10.1055/s-0040-1719851 ◽

2021 ◽

Author(s):

Hee Nam Lim ◽

Wan Pyo Hong ◽

Inji Shin

Keyword(s):

Recent Progress ◽

Short Review ◽

Research Field ◽

Modern Synthesis ◽

Optoelectronic Properties ◽

Optoelectronic Materials ◽

Structural Variations ◽

Heteroaromatic Compounds ◽

Synthetic Methodologies ◽

Boron Nitrogen

AbstractThis short review summarizes the origins and recent progress in 1,4-azaborine research, focusing on synthetic methodologies. Academic laboratories have made significant efforts to generate boron-nitrogen-containing heteroaromatic compounds that mimic arenes. 1,2-, 1,3-, and 1,4-Azaborine motifs have provided breakthrough molecules in applications ranging from medicines to materials. Owing to recent advances in polyaromatic 1,4-azaborine synthesis and applications in industry, the research field is currently undergoing a renaissance. Photo- and electroluminescent properties driven by distinct structural variations are key components in the design of novel 1,4-azaborine structures. In this review, seminal reports on the synthesis of simple 1,4-azaborines to complex π-extended structures are briefly highlighted together along with key optoelectronic properties.1 Introduction2 Non-Fused 1,4-Azaborines3 Monobenzo-Fused 1,4-Azaborines4 Dibenzo-Fused 1,4-Azaborines and Their Derivatives5 Ladder-Type 1,4-Azaborines6 Complex 1,4-Azaborines7 Optoelectronic Properties of Key 1,4-Azaborines8 Conclusion and Outlook

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