Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX (Cl, Br, I) halide perovskite materials.

The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the researcher's attention, and huge work is ongoing for the search of such materials. Furthermore, due to demand for their utilization in diverse applications, such as photovoltaic and optoelectronics, these inorganic-halide materials have become more enchanting for engineers. In the present work, all the key properties, including structural, electronic, optical, and mechanical, of rubidium based RbVX (where X is chlorine, bromine, and iodine) materials were extensively studied first-principle density functional theory (DFT).

Enabling fast ionic transport in CeO-LaBaBiFeO nanocomposite electrolyte for low temperature solid oxide fuel cell application.

Recent studies indicate that electrolyte ionic conductivity plays a pivotal role in reducing the operating temperature of solid oxide fuel cells (SOFCs). In this regard, nanocomposite electrolytes have drawn significant attention owing to their enhanced ionic conductivity and fast ionic transport. In this study, we fabricated CeO-LaBaBiFeO nanocomposites and tested them as a high-performance electrolyte for low-temperature solid oxide fuel cells (LT-SOFCs).

Alginate@ZnCOO for efficient peroxymonosulfate activation towards effective rhodamine B degradation: optimization using response surface methodology.

A facile chemical procedure was utilized to produce an effective peroxy-monosulfate (PMS) activator, namely ZnCoO/alginate. To enhance the degradation efficiency of Rhodamine B (RhB), a novel response surface methodology (RSM) based on the Box-Behnken Design (BBD) method was employed. Physical and chemical properties of each catalyst (ZnCoO and ZnCoO/alginate) were characterized using several techniques, such as FTIR, TGA, XRD, SEM, and TEM.

Bismuth tungstate BiWO: a review on structural, photophysical and photocatalytic properties.

This review paper provides a comprehensive overview of the recent trends in bismuth tungstate (BiWO) research, covering its structural, electrical, photoluminescent, and photocatalytic properties. The structural characteristics of bismuth tungstate are explored in detail, including its different allotropic crystal structures with respect to its isotypic materials. The electrical properties of bismuth tungstate, such as its conductivity and electron mobility, are also discussed, along with its photoluminescent properties.

Insight into the structural, optoelectronic, and thermoelectric properties of FeHfSi Heusler by DFT investigation.

At high pressure, the pressure dependencies of the structural, electronic, optical, and thermoelectric properties of FeHfSi Heusler were calculated using the FP-LAPW method within the framework of the density functional theory. The calculations were carried out using the modified Becke-Johnson (mBJ) scheme. Our calculations showed that the Born mechanical stability criteria confirmed the mechanical stability in the cubic phase.

Elimination of aspirin and paracetamol from aqueous media using Fe/N-CNT/β-cyclodextrin nanocomposite polymers: theoretical comparative survey advanced physical models.

The main purpose of this research is to theoretically investigate the adsorption of two pharmaceutical molecules, aspirin and paracetamol, using two composite adsorbents, N-CNT/β-CD and Fe/N-CNT/β-CD nanocomposite polymers. A multilayer model developed by statistical physics is implemented to explain the experimental adsorption isotherms at the molecular scale, so as to overpass some limitations of the classical adsorption models. The modelling results indicate that the adsorption of these molecules is almost accomplished by the formation of 3 to 5 adsorbate layers, depending on the operating temperature.

Organic and inorganic nanomaterials: fabrication, properties and applications.

Nanomaterials and nanoparticles are a burgeoning field of research and a rapidly expanding technology sector in a wide variety of application domains. Nanomaterials have made exponential progress due to their numerous uses in a variety of fields, particularly the advancement of engineering technology. Nanoparticles are divided into various groups based on the size, shape, and structural morphology of their bodies.

A highly explicit electrochemical biosensor for catechol detection in real samples based on copper-polypyrrole.

Catechol is a pollutant that can lead to serious health issues. Identification in aquatic environments is difficult. A highly specific, selective, and sensitive electrochemical biosensor based on a copper-polypyrrole composite and a glassy carbon electrode has been created for catechol detection.

Synchronized electrochemical detection of hydroquinone and catechol in real water samples using a Co@SnO-polyaniline composite.

The conductive composite Co@SnO-PANI was successfully synthesized using hydrothermal/oxidative synthesis. Using differential pulse voltammetry, a glassy carbon electrode modified with a CoSnO-PANI (polyaniline)-based electrochemical biosensor has been created for the quick detection of two phenolics, hydroquinone (Hq) and catechol (Cat). Differential pulse voltammetry (DPV) measurements revealed two well-resolved, strong peaks for GCE@Co-SnO-PANI, which corresponded to the oxidation of Hq and Cat at 275.

Electro-oxidation reconstitution of aluminium copper MOF-derived metal oxyhydroxides for a robust OER process.

It is common knowledge that the O evolution reaction (OER) is a crucial half-reaction in the electrolysis of water. However, it is currently difficult to create inexpensive OER electrode materials in a way that is efficient, simple, and environmentally friendly. In this research, metal oxy-hydroxides with numerous oxygen defects (M-OOHv) are created at surface of Cu foam (CF) using a unique, straightforward electro-oxidation reconstitution (ER) process.

Correction: Revealing the electronic, optical and photocatalytic properties of PN-MCO (P = Al, Ga; M = Ti, Zr, Hf) heterostructures.

[This corrects the article DOI: 10.1039/D3NA00017F.].

Revealing the electronic, optical and photocatalytic properties of PN-MCO (P = Al, Ga; M = Ti, Zr, Hf) heterostructures.

Using DFT, the electronic structure, optical, and photocatalytic properties of PN (P = Ga, Al) and MCO (M = Ti, Zr, Hf) monolayers and their PN-MCO van der Waals heterostructures (vdWHs) are investigated. Optimized lattice parameters, bond length, bandgap, conduction and valence band edges show the potential of PN (P = Ga, Al) and MCO (M = Ti, Zr, Hf) monolayers in photocatalytic applications, and the application of the present approach to combine these monolayers and form vdWHs for efficient electronic, optoelectronic and photocatalytic applications is shown. Based on the same hexagonal symmetry and experimentally achievable lattice mismatch of PN (P = Ga, Al) with MCO (M = Ti, Zr, Hf) monolayers, we have fabricated PN-MCO vdWHs.

Magnetic sodium alginate grafted with waste carbonaceous material for diclofenac sodium removal: optimization of operational parameters and process mechanism.

As their manufacturing and consumption have increased, pharmaceutical chemicals have increasingly been found in wastewater. It is necessary to look into more effective methods, including adsorption, because current therapies can't completely eliminate these micro contaminants. This investigation aims to assess the diclofenac sodium (DS) adsorption onto an FeO@TAC@SA polymer in a static system.

Investigation of structural, opto-electronic and thermoelectric properties of titanium based chloro-perovskites XTiCl (X = Rb, Cs): a first-principles calculations.

Perovskites are a significant class of materials with diverse uses in modern technology. The structural, electronic, elastic, thermoelectric, and optical properties of RbTiCl and CsTiCl perovskites were estimated using the FP-LAPW method within the framework of density functional theory. The exchange-correlation energy of both analyzed systems was calculated using the Generalized Gradient Approximation (GGA) functional.

Facile synthesis and characterization of magnesium and manganese mixed oxides for the efficient removal of tartrazine dye from aqueous media.

Nanomaterials are the most effective class of substances for use as adsorbents in wastewater treatment. Hence, the current study involves the facile and low-cost synthesis of MgMnO/MnO and MgMnO/MnO/MgMnO as novel nanostructures from mixed solutions of Mg(ii) and Mn(ii) ions using the Pechini sol-gel method. After that, the remaining powder was calcined at 500, 700, and 900 °C for 3 h; the products were designated as G500, G700, and G900, respectively.

Development of novel isatin thiazolyl-pyrazoline hybrids as promising antimicrobials in MDR pathogens.

Microbial Multidrug Resistance (MDR) is an emerging global crisis. Derivatization of natural or synthetic scaffolds is among the most reliable strategies to search for and obtain novel antimicrobial agents for the treatment of MDR infections. Here, we successfully manipulated the synthetically flexible isatin moieties to synthesize 22 thiazolyl-pyrazolines hybrids, and assessed their potential antimicrobial activities against various MDR pathogens, using the broth microdilution calorimetric XTT reduction method.

ZIF-8 metal organic framework materials as a superb platform for the removal and photocatalytic degradation of organic pollutants: a review.

Metal organic frameworks (MOFs) are attracting significant attention for applications including adsorption, chemical sensing, gas separation, photocatalysis, electrocatalysis and catalysis. In particular, zeolitic imidazolate framework 8 (ZIF-8), which is composed of zinc ions and imidazolate ligands, have been applied in different areas of catalysis due to its outstanding structural and textural properties. It possesses a highly porous structure and chemical and thermal stability under varying reaction conditions.

Enhanced electrocaloric effect, energy storage density and pyroelectric response from a domain-engineered lead-free BaTiSnZrO ferroelectric ceramic.

A BaTiSnZrO (BTSZ) ceramic was prepared by a conventional solid-state reaction method. Its structural, dielectric, ferroelectric, and pyroelectric properties were carefully studied. The Rietveld refinement was used to characterize the structural proprieties of the synthesized ceramic.

Current state of copper-based bimetallic materials for electrochemical CO reduction: a review.

The increasing CO concentration in the atmosphere has caused profound environmental issues such as global warming. The use of CO as a feedstock to replace traditional fossil sources holds great promise to reduce CO emissions. The electrochemical conversion of CO has attracted much attention because it can be powered by renewable sources such as solar energy.

Synthesis and characterization of new 1,3,4-thiadiazole derivatives: study of their antibacterial activity and CT-DNA binding.

1,3,4-Thiadiazole molecules (1-4) were synthesized by the reaction of phenylthiosemicarbazide and methoxy cinnamic acid molecules in the presence of phosphorus oxychloride, and characterized with UV, FT-IR, C-NMR, and H-NMR methods. DFT calculations (b3lyp/6-311++G(d,p)) were performed to investigate the structures' geometry and physiochemical properties. Their antibacterial activity was screened for various bacteria strains such as , ATCC 13048, , , , and Gram positive such as ATCC 25923, ATCC 7644, , , ATCC, , , , alfa , and found to have an inhibitory effect on and , while molecules 1, 3 and 4 had an inhibitory effect on and alpha .

Preparation, characterization, and performance of PES/GO woven mixed matrix nanocomposite forward osmosis membrane for water desalination.

Mixed matrix woven forward osmosis (MMWFO) membranes made of polyethersulfone (PES)/graphene oxide nanosheets (GO NSs) were made by inserting varying wt% ratios of GO NSs (zero to 0.1 wt%) into the PES matrix. A coated woven fabric material was used to cast the membrane polymer solution.

Removal of hexavalent chromium ions using micellar modified adsorbent: isothermal and kinetic investigations.

Hexavalent chromium is a very poisonous oxyanion and has had a negative impact on human health. This study assessed the viability of removing chromium(vi) using micellar modified adsorbents. In this study, chromium(vi) was removed from locally accessible wheat bran using separate applications of anionic sodium dodecyl sulfate (SDS) and cationic cetyltrimethylammonium bromide (CTAB) surfactants.

Construction of a binary S-scheme S-g-CN/Co-ZF heterojunction with enhanced spatial charge separation for sunlight-driven photocatalytic performance.

A step-scheme (S-scheme) photocatalyst made of sulfurized graphitic carbon nitride/cobalt doped zinc ferrite (S-g-CN/Co-ZF) was constructed using a hydrothermal process because the building of S-scheme systems might increase the lifespan of highly reactive charge carriers. Utilizing cutting-edge methods, the hybrid photocatalyst was evaluated by employing TEM, XPS, XRD, BET, FTIR, transient photo-response, UV-vis, EIS and ESR signals. In order to create a variety of binary nanocomposites (NCs), nanoparticles (NPs) of 6% cobalt doped zinc ferrite (Co-ZF) were mixed with S-g-CN at various concentrations, ranging from 10 to 80 wt%.