jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hicham Meskher | Fethi Achi | Hakim Belkhalfa
Source: Journal of Composites and Compounds (article, 2022-12-30)
Field: Materials Science — Polymers and Plastics

Synthesis and Characterization of CuO@PANI composite: A new prospective material for electrochemical sensing Herein, one-step oxidation-chemical polymerization in situ to prepare a composite of copper oxide nanoparticles doped with polyaniline(CuO@PANI) was investigated in order to check the electrochemical properties.The influence of the synthetic approach, the doping effectiveness of copper oxide nanoparticles, as well as the structure of the as-synthesized composite, were all studied. The synthesized compositewas characterized by field emission SEM and XFR. The results showed favorable interaction between PANI and CuO NPs. The electron microscopy analysis of the composite indicates that CuO is well dispersed and agglomerated in the PANI matrix as can be seen clearly in X-ray fluorescence analysis. Moreover, X-ray assessment indicated that the amount of CuO NPs strengthens the crystallinity of PANI. Moreover, to investigate the electrochemical performance of CuO@PANI, the composite was drop-casted on a glassy carbon electrode surface and its electrocatalytic activity was examined via a potentiostate in presence of catechol. As a result, the electrical conductivity of the synthesized hybrid was found to be drastically increased (around 60 %) as compared to that of pure PANI at room temperaturedue to the formation of conducting path between CuO and PANI surface. Hence, through this work we highly recommend to use this hybrid for future electrochemical sensing applications. Materials science ; Polyaniline ; Crystallinity ; Composite number ; Electrochemistry ; Chemical engineering ; Nanoparticle ; Polymerization ; Oxide ; Conductive polymer ; Nanotechnology ; Electrode ; Composite material ; Polymer ; Chemistry ; Metallurgy ; Physical chemistry Conducting polymers and applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Komal Beniwal | Harjot Kaur | Adesh K. Saini | Samarjeet Singh Siwal
Source: Nanofabrication (article, 2022-12-05)
Field: Materials Science — Materials Chemistry

Synthesis and applications of carbon porous nano-materials for environmental remediation Carbon-based porous materials are widely used as adsorbents due to their high adsorption capacity and unique properties such as large pore size, sizeable area-to-volume ratio, high thermal &amp; electrical conductivity etc., to remove pollutant from water and thus helps in water remediation. Water contamination poses severe impacts on humans as well as on marine life. In this review, we studied porous carbon materials such as graphene, carbon nanotubes and activated carbon, including their synthesis, properties and wide applications in water remediation. Absorbent materials at different scales for these applications are auspicious for environmental remediation. This review also provides future endeavors of carbon porous materials towards sustainable techniques for an eco-friendly environment. Environmental remediation ; Adsorption ; Materials science ; Activated carbon ; Carbon fibers ; Porosity ; Carbon nanotube ; Environmental science ; Porous medium ; Groundwater remediation ; Nanotechnology ; Chemical engineering ; Contamination ; Chemistry ; Composite material ; Engineering Graphene research and applications ; Graphene and Nanomaterials Applications ; Nanomaterials for catalytic reactions
Authors: Mingfei Li | Jiangbo Dong | Zhengpeng Chen | Kairu Huang | Kai Xiong | Ruoyu Li | Mumin Rao | Chuangting Chen | Yihan Ling | Bin Lin
Source: Catalysts (article, 2022-12-07)
Field: Materials Science — Materials Chemistry

Excessive Na-Doped La0.75Sr0.25Cr0.5Fe0.4Cu0.1O3-δ Perovskite as an Additional Internal Reforming Catalyst for Direct Carbon Dioxide-Ethanol Solid Oxide Fuel Cells Direct ethanol solid oxide fuel cells (SOFCs) are the most energy-efficient and low-carbon technology for renewable power generation from biomass fuels, but they are hindered by carbon deposition on the Ni-based cermet anode. In this work, excessive Na+ dopant into La0.75Sr0.25Cr0.5Fe0.4Cu0.1O3-δ (LSCFC) perovskite was used as an additional internal reforming catalyst for direct carbon dioxide-ethanol SOFCs. Excessive Na+-doped LSCFC (N-LSCFC) demonstrated great potential in promoting electrochemical performance and internal reforming process fueled by carbon dioxide-ethanol mixture, because more oxygen vacancies and the precipitated Cu nano catalyst were helpful for the improvement of internal reforming and carbon tolerance. Electrochemical investigations proved that the vertical-microchannel anode supported the single cells using the N-LSCFC-Gd0.1Ce0.9O2-δ (GDC) internal reforming catalyst, showing a peak power density of 1044.41 and 855.56 mW/cm2 at 800 °C fueled by H2 and 50% CO2-50% C2H5OH, respectively. The preceding results indicate that excessive Na+ doping strategy into LSCFC as the additional internal reforming catalyst can improve the electrochemical performance and internal reforming process of direct carbon dioxide-ethanol SOFCs. Materials science ; Anode ; Catalysis ; Chemical engineering ; Direct-ethanol fuel cell ; Carbon fibers ; Perovskite (structure) ; Oxide ; Electrochemistry ; Carbon dioxide reforming ; Inorganic chemistry ; Syngas ; Proton exchange membrane fuel cell ; Chemistry ; Electrode ; Metallurgy ; Organic chemistry ; Composite material ; Composite number Advancements in Solid Oxide Fuel Cells ; Catalysts for Methane Reforming ; Electrocatalysts for Energy Conversion
Authors: Tumpa Sadhukhan | George C. Schatz
Source: The Journal of Physical Chemistry C (article, 2022-03-18)
Field: Materials Science — Materials Chemistry

Generating Bright Emissive States by Modulating the Bandgap of Monolayer Tungsten Diselenide Transition metal dichalcogenides (TMDs) are essential due to their fascinating electronic and optical properties, strong exciton binding energy, and layer-dependent bandgap. They can be tuned to function as a single-photon emitter, but the quantum yield of photoluminescence of single-layer WSe2 is low. There is some evidence that a bright emissive state can be produced by introducing local defects through functionalization. In this paper we use spin-polarized periodic density functional theory (DFT) to study the effect of functionalization for the specific case of cyclic carbenes. We find that the simplest of these molecules, cyclopentadiene carbene (Cyc), binds to the surface by a covalent bond leading to a substantial change in the bandgap (1.24 eV compared to 1.64 eV for the pristine surface). Moreover, there are semiflat bands below the Fermi level that originate from σ bonding and the interaction between the lone-pair p orbitals on the carbon of Cyc that bonds with Se on the TMD. Cyc is found to form a Type IIa heterojunction before and after contact with the surface, where the “a” refers to ordering of the energy levels where the TMD levels have the larger splitting and “b” to the reverse. The effect of various electron-withdrawing and electron-donating groups on Cyc is investigated, and it is found that the direct bandgap and heterointerfaces can be chemically tuned with covalently bound functional groups. With an electron-withdrawing group (EWG) such as −CHO, −COCl, and −CN attached to Cyc, a Type III//Type IIa interface is formed, whereas all other EWGs used in this study form a Type IIa junction, before and after contact to the surface. The electron-donating groups (EDG) form Type Ib//Type Ia junctions, and in particular, we find that the system WSe2 + Cyc-Me band structure consists of semiflat bands at valence band maxima localized on Cyc-Me and the conduction band minimum is coupled between the surface and functional group with a direct bandgap of 0.88 eV. Hence, we predict that the Cyc-Me-functionalized monolayer WSe2 will produce a red-shifted bright emissive state. We also find that carbenes with the Cyc all-carbon ring have (1) a triplet ground state and (2) form covalent bonds to WSe2, while heterocyclic carbenes (1) have a singlet ground state and (2) do not form covalent bonds to WSe2. Tungsten diselenide ; Diselenide ; Monolayer ; Materials science ; Band gap ; Tungsten ; Optoelectronics ; Nanotechnology ; Chemistry ; Transition metal ; Metallurgy 2D Materials and Applications ; Quantum Dots Synthesis And Properties ; Advanced Thermoelectric Materials and Devices
Authors: Vasyl Skorych | Moritz Buchholz | Maksym Dosta | Helene Katharina Baust | Marco Gleiß | Johannes Haus | Dominik Weis | Simon Hammerich | Gregor Kiedorf | Norbert Asprion | Hermann Nirschl | Frank Kleine Jäger | Stefan Heinrich
Source: Processes (article, 2022-10-20)
Field: Chemistry — Inorganic Chemistry

Use of Multiscale Data-Driven Surrogate Models for Flowsheet Simulation of an Industrial Zeolite Production Process The production of catalysts such as zeolites is a complex multiscale and multi-step process. Various material properties, such as particle size or moisture content, as well as operating parameters—e.g., temperature or amount and composition of input material flows—significantly affect the outcome of each process step, and hence determine the properties of the final product. Therefore, the design and optimization of such processes is a complex task, which can be greatly facilitated with the help of numerical simulations. This contribution presents a modeling framework for the dynamic flowsheet simulation of a zeolite production sequence consisting of four stages: precipitation in a batch reactor; concentration and washing in a block of centrifuges; formation of droplets and drying in a spray dryer; and burning organic residues in a chain of rotary kilns. Various techniques and methods were used to develop the applied models. For the synthesis in the reactor, a multistage strategy was used, comprising discrete element method simulations, data-driven surrogate modeling, and population balance modeling. The concentration and washing stage consisted of several multicompartment decanter centrifuges alternating with water mixers. The drying is described by a co–current spray dryer model developed by applying a two-dimensional population balance approach. For the rotary kilns, a multi-compartment model was used, which describes the gas–solid reaction in the counter–current solids and gas flows. Process engineering ; Kiln ; Process (computing) ; Population ; Process simulation ; Spray drying ; Rotary kiln ; Environmental science ; Computer science ; Mechanical engineering ; Engineering ; Waste management ; Chemical engineering Zeolite Catalysis and Synthesis ; Thermochemical Biomass Conversion Processes ; Process Optimization and Integration
Authors: И. К. Игуменов | V. V. Lukashov
Source: Coatings (article, 2022-08-30)
Field: Materials Science — Materials Chemistry

Modern Solutions for Functional Coatings in CVD Processes Today, many technologies for the deposition of various functional coatings using volatile compounds are united under the general name chemical vapor deposition processes from the gas phase (CDV, MOCVD, ALD, CVI, PECVD, etc [...] Chemical vapor deposition ; Metalorganic vapour phase epitaxy ; Plasma-enhanced chemical vapor deposition ; Deposition (geology) ; Gas phase ; Materials science ; Vapor phase ; Nanotechnology ; Chemical engineering ; Chemistry ; Layer (electronics) ; Engineering ; Physics ; Organic chemistry ; Biology Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; High-Temperature Coating Behaviors
Authors: Kang Li | Jiamin Hu | Wei‐Min Qin | Jing Guo | Yue-Peng Cai
Source: Communications Chemistry (article, 2022-08-29)
Field: Chemistry — Physical and Theoretical Chemistry

Precise heteroatom doping determines aqueous solubility and self-assembly behaviors for polycyclic aromatic skeletons Developing effective strategies to improve the hydrophilicity or aqueous solubility of hydrophobic molecular scaffolds is meaningful for both academic research and industrial applications. Herein, we demonstrate that stepwise and precise N/O heteroatoms doping on a polycyclic aromatic skeleton can gradually alter these structures from hydrophobic to hydrophilic, even resulting in excellent aqueous solubility. The Hansen solubility parameters (HSP) method shows that the three partial solubility parameters are closely related to N/O doping species, numbers and positions on the molecular panel. The hydrogen bonding solubility parameter indicates that the hydrogen bonding interactions between N/O doped molecules and water play a key role in enhancing hydrophilicity. Moreover, three optimized water-soluble molecules underwent a self-assembly process to form stable nanoparticles in water, thus facilitating better hydrogen bonding interactions disclosed by HSP calculations, NMR and single crystal X-ray analysis. These ensembles even show quasi-solid properties in water from NMR and luminescence perspectives. Solubility ; Heteroatom ; Hydrogen bond ; Aqueous solution ; Molecule ; Chemistry ; Doping ; Hydrophobic effect ; Organic chemistry ; Materials science Crystallography and molecular interactions ; Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials
Authors: Kun Chen | Shengqiu Liu | Qiongyu Zhang
Source: Frontiers in Chemistry (article, 2022-02-16)
Field: Materials Science — Materials Chemistry

Degradation and Detection of Endocrine Disruptors by Laccase-Mimetic Polyoxometalates Endocrine disruptors are newly identified water contaminants and immediately caught worldwide concern. An effort has been made to degrade endocrine disruptors in the water body by relying on laccase-assisted approaches, including laccase-mediated catalytic systems, immobilized laccase catalytic systems, and nano-catalytic systems based on atypical protein enzymes. Analogous to laccases, polyoxometalates (POMs) have a similar size as these enzymes. They are also capable of using oxygen as an electron acceptor, which could assist the removal of endocrine disruptors in water. This perspective begins with a brief introduction to endocrine disruptors and laccases, summarizes current approaches employing laccases, and focuses on the nano-catalytic systems that mimic the function of laccases. Among the inorganic nanoparticles, POMs meet the design requirements and are easy for large-scale production. The catalytic performance of POMs in water treatment is highlighted, and an example of using polyoxovanadates for endocrine disruptor degradation is given at the end of this perspective. Exploring laccase-mimetic POMs will give key insights into the degradation of emergent water contaminants. Laccase ; Endocrine system ; Catalysis ; Degradation (telecommunications) ; Chemistry ; Endocrine disruptor ; Environmental chemistry ; Enzyme ; Organic chemistry ; Biochemistry ; Computer science Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Nanocluster Synthesis and Applications
Authors: Brenda Ai-Lian Lim | Steven Lim | Yean Ling Pang | Siew Hoong Shuit | Kam Huei Wong | Jong Boon Ooi
Source: Sustainability (article, 2022-03-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Investigation on the Potential of Various Biomass Waste for the Synthesis of Carbon Material for Energy Storage Application The metal–air battery (MAB) has been a promising technology to store energy, with its outstanding energy density, as well as safety features. Yet, the current material used as air cathode is costly and not easily available. This study investigated a few biomass wastes with good potential, including the oil palm empty fruit bunch and garlic peel, as well as the oil palm frond, to determine a sufficiently environmentally-safe, yet efficient, precursor to produce carbon material as an electro-catalyst for MAB. The precursors were carbonized at different temperatures (450, 600, and 700 °C) and time (30, 45, and 60 min) followed by chemical (KOH) activation to synthesize the carbon material. The synthesized materials were subsequently studied through chemical, as well as physical characterization. It was found that PF presented superior tunability that can improve electrical conductivity, due to its ability to produce amorphous carbon particles with a smaller size, consisting of hierarchical porous structure, along with a higher specific surface area of up to 777.62 m2g−1, when carbonized at 600 °C for 60 min. This paper identified that PF has the potential as a sustainable and cost-efficient alternative to carbon nanotube (CNT) as an electro-catalyst for energy storage application, such as MAB. Carbonization ; Materials science ; Carbon fibers ; Carbon nanotube ; Energy storage ; Biomass (ecology) ; Chemical engineering ; Catalysis ; Battery (electricity) ; Raw material ; Nanotechnology ; Specific energy ; Waste management ; Organic chemistry ; Composite material ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Lin Zhang | Zhen Cui
Source: Frontiers in Chemistry (article, 2022-07-07)
Field: Materials Science — Materials Chemistry

Strain Effects on the Electronic and Optical Properties of Blue Phosphorene Monolayer blue phosphorene (BlueP) systems were investigated under biaxial strain range from -10% to +10%. All these systems exhibit excellent stability, accompanying changes in the electronic and optical properties. BlueP becomes metallic at -10% strain and transforms into a direct semiconductor at 10% strain while maintaining indirect semiconductor behaviors at -8% to +8% strain. The bandgap of BlueP decreases linearly with strain, and tensile strain exhibits a more moderate bandgap modulation than compressive strain. The real part of the dielectric function of BlueP is enhanced under compressive strain, while the optical absorption in the visible and the infrared light regions increases significantly under tensile strain. The maximum absorption coefficient of 0.52 ×10<sup>5</sup>/cm occurs at 530 nm with the 10% strain. Our analysis indicates that the semiconductor-metal transition and the indirect-direct bandgap transition are the competition results of the energy states near the Fermi level under a massive strain. The potent compressive strain leads the <i>p</i> <sub><i>y</i></sub> orbitals of the conduction band to move downward and pass through the Fermi level at the K point. The robust tensile strain guides the energy states at the Γ point to approach the Fermi level and become the band edges. Our results suggest that the energy storage capacity of BlueP can be significantly improved by compressive strain, while the visible light photocatalytic performance is enhanced by tensile strains of less than 8%. Our works provide a reference for the practical applications of BlueP in photocatalyst, photovoltaic cells, and electronic devices. Phosphorene ; Materials science ; Band gap ; Fermi level ; Semiconductor ; Strain (injury) ; Ultimate tensile strength ; Direct and indirect band gaps ; Optoelectronics ; Composite material ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Ricardo A. Escalona-Villalpando | Karen Viveros-Palma | F.I. Espinosa-Lagunes | José Alberto Rodríguez Morales | L.G. Arríaga | Florika C. Macazo | Shelley D. Minteer | J. Ledesma‐García
Source: Biosensors (article, 2022-11-16)
Field: Materials Science — Materials Chemistry

Comparative Colorimetric Sensor Based on Bi-Phase γ-/α-Fe2O3 and γ-/α-Fe2O3/ZnO Nanoparticles for Lactate Detection This work reports on Fe<sub>2</sub>O<sub>3</sub> and ZnO materials for lactate quantification. In the synthesis, the bi-phase γ-/α-Fe<sub>2</sub>O<sub>3</sub> and γ-/α-Fe<sub>2</sub>O<sub>3</sub>/ZnO nanoparticles (NPs) were obtained for their application in a lactate colorimetric sensor. The crystalline phases of the NPs were analyzed by XRD and XPS techniques. S/TEM images showed spheres with an 18 nm average and a needle length from 125 to 330 nm and 18 nm in diameter. The γ-/α-Fe<sub>2</sub>O<sub>3</sub> and γ-/α-Fe<sub>2</sub>O<sub>3</sub>/ZnO were used to evaluate the catalytic activity of peroxidase with the substrate 3,3,5,5-tetramethylbenzidine (TMB), obtaining a linear range of 50 to 1000 μM for both NPs, and a 4.3 μM and 9.4 μM limit of detection (LOD), respectively. Moreover, γ-/α-Fe<sub>2</sub>O<sub>3</sub> and γ-/α-Fe<sub>2</sub>O<sub>3</sub>/ZnO/lactate oxidase with TMB assays in the presence of lactate showed a linear range of 50 to 1000 µM, and both NPs proved to be highly selective in the presence of interferents. Finally, a sample of human serum was also tested, and the results were compared with a commercial lactometer. The use of ZnO with Fe<sub>2</sub>O<sub>3</sub> achieved a greater response toward lactate oxidation reaction, and has implementation in a lactate colorimetric sensor using materials that are economically accessible and easy to synthesize. Detection limit ; Linear range ; X-ray photoelectron spectroscopy ; Substrate (aquarium) ; Nanoparticle ; Catalysis ; Colorimetry ; Materials science ; Nuclear chemistry ; Chemistry ; Nanotechnology ; Analytical Chemistry (journal) ; Chemical engineering ; Chromatography ; Organic chemistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Sangita Yadav | Sunita Punia | Hardeep Rai Sharma | Asha Gupta
Source: Nanofabrication (review, 2022-10-11)
Field: Materials Science — Materials Chemistry

Nano-remediation for the decolourisation of textile effluents: A review The economic development of any nation leads to the depletion of its natural resources, and water is one of them. Water pollution caused by various industries like food, leather, and textile etc. causes severe impacts on the environment and humans. To ensure water availability to the whole world, contaminated water released from industries, mainly fabric, must be treated and reused. The conventional techniques alone are not enough to treat textile effluent completely. This is why nanotechnology should be combined with these traditional techniques. Nanotechnology includes engineered nanoparticles for the alteration and detoxification of contaminants. Compared to nanoparticles produced from conventional techniques, biogenic nanoparticles are environmentally friendly and cost-efficient. Microbes such as Rhodotorula mucilaginosa, Hypocrealixii, Bacillus species, Pseudomonas aeuginosa etc., are used to fabricate nanoparticles. Among various microbes, bacteria are considered a bio-factory for the fabrication of nanoparticles. Different researchers reported an average dye removal efficiency of biogenic nanoparticles between 87% and 92%. When nanoparticles are applied to actual textile waste water rather than synthetic dye, waste water gives good results through the adsorption process. In this review, various methods for dye degradation are explained, but the focus is on the biological treatment of textile waste water in combination with nanotechnology. Effluent ; Environmental remediation ; Textile ; Environmentally friendly ; Waste management ; Groundwater remediation ; Textile industry ; Bioremediation ; Wastewater ; Environmental science ; Environmental pollution ; Pollution ; Nanotechnology ; Contamination ; Materials science ; Environmental engineering ; Engineering ; Environmental protection ; Composite material Nanoparticles: synthesis and applications
Authors: Samira Falahatdoost | Andre Chambers | Alastair Stacey | Steven Prawer | Arman Ahnood
Source: Surfaces and Interfaces (article, 2022-03-04)
Field: Materials Science — Materials Chemistry

Towards optical neuromodulation using nitrogen-doped ultrananocrystalline diamond photoelectrodes Photocurrent ; Materials science ; Diamond ; Electrode ; Annealing (glass) ; Doping ; Oxygen ; Nanotechnology ; Photoelectrochemistry ; Optoelectronics ; Electrochemistry ; Chemistry ; Composite material ; Physical chemistry Diamond and Carbon-based Materials Research ; Neuroscience and Neural Engineering ; Nonlinear Optical Materials Studies