Organic pollutant discharges to water bodies are found to be toxic. A simple chemical co-precipitation method has been adopted for the preparation of Cu–MgFe2O4 nanoparticles, because photocatalysts can extract dye pollutants from wastewater. Phase evaluation, microstructure, magnetic and electrical properties were studied. The spinel structure was examined by the X-ray diffractometer (XRD) and the

Two-dimensional materials have been widely studied in recent years due to their excellent properties. In this paper, we investigate the structural, electronic and optical properties of pristine and vacancy defect Hf2CO2 using first-principles calculations. The results indicate that O-vacancy (VO) is energetically more favorable than C-vacancy (VC) and Hf-vacancy (VHf) using analysis of vacancy formation

This work presents the synthesis of amorphous ruthenium-based/hemp stem activated carbon (HSAC) composites by a liquid phase co-precipitation method. It is the first time that a solution of tetramethylammonium bicarbonate is used as the precipitant. The result reveals that the as-synthesized ruthenium oxide particles are small in size and homogenously distributed on the activated carbon surface. Cyclic

Graphene, when doped with transition metals, is considered, both experimentally and theoretically, as a good candidate for the detection of gas molecules as CO, CO2, NO or NO2. This opens new perspectives for gas sensor set-ups considering that devices based on 2 dimensional graphene are more sensitive to detect molecules than solid-state gas sensors. The state of the arts on gas adsorption on Fe doped

The goal of this study was the exclusive deposition of phosphorus-containing coatings via the non-thermal plasma polymerization of triisopropyl phosphate (TIPP) on 3D-printed poly-ε-caprolactone (PCL) scaffolds intended for bone tissue engineering. Given the difficulty of implementing a homogeneous surface treatment throughout porous scaffolds, a novel and appropriate atmospheric pressure plasma jet

Renewable energy is highly fascinating due to the essential power demand, continuous increase in oil costs and environmental concerns. Among the various renewable energy sources, the fuel cell is more appealing because of the higher efficiency and cost-effective power source. The critical problem in the wide-range commercial application of polymer electrolyte membrane fuel cell is the use of platinum

Crystals of the rare earth double molybdate KYb(MoO4)2 were grown by spontaneous nucleation from a K2Mo4O13 flux. The typical crystals were colorless and elongated, well-developed plates. The material has been characterized by powder X-ray diffraction (PXRD), energy-dispersive X-ray spectrometry (EDS), and Raman spectroscopy methods. The structural properties have been investigated through single-crystal

Submicron-size primary particles of LixNi0.88Co0.08Mn0.04O2 cathode material for next-generation lithium-ion-battery (LIB) application were prepared and annealed in-situ from room temperature (RT) to 200 and 400 ̊C, respectively, and their space-resolved Ni L3-, Co L3-, Mn L3-and O K-edge x-ray absorption spectra were acquired by scanning transmission x-ray microscopy (STXM). The aim was to investigate

This article focusses on the detailed structural and optical properties of ‘Eu’ and ‘Ni’ co-substituted Bismuth Ferrite nanoparticles synthesized using the sol-gel method. Raman analysis have confirmed the substitution induced structural distortion leading to the co-existence of Rhombohedral and Orthorhombic structures supporting the XRD and Rietveld Refinement results. Morphological studies using

Heusler compounds constitute a versatile class of materials, as evidenced by their numerous technological applications. Herein, we report a comparative study of the electronic, mechanical, vibrational, and thermoelectric properties of half-Heusler compounds XPtBi (X = Sc and Y) based on first-principles calculations, with and without spin-orbital coupling (SOC). The plane-wave pseudo-potential approach

6,6,12-graphyne is the first non-hexagonal lattice that evinced graphene like Dirac fermions. The oligomers of this fascinating carbon system have recently been synthesized via iterative acetylenic coupling reactions. In this work, we have critically explored the characterizing Raman spectra, electronic and optical properties of these synthesized compounds from a theoretical perspective. The experimental

Diluted magnetic semiconductors with magneto-optical properties have very attractive properties in many applications (optical magnetic modulation). However, the major challenge limiting its further development is the ability to have excellent optical properties at room temperature. Through the first principle calculation of GGA + U method based on DFT calculation, we systematically calculated the electronic

The redox properties of CeO2-WO3 mixed oxide supported on multi-walled carbon nanotubes (MWCNTs) and TiO2 were investigated in terms of valence state and active oxygen species. Ce–W/CNT and Ce–W/TiO2 were synthesized by impregnation method to support CeO2-WO3 mixed oxide on CNTs and TiO2. The interplanar distance of CeO2 in Ce–W/CNT was measured to be 0.316 nm by TEM and SAED pattern analysis, which

We have studied the disordered rocksalt, orthorhombic, and disordered wurtzite phases of the ternary nitride semiconductor MgSnN2 by first-principles methods using density functional theory (DFT) and beyond. The results imply that MgSnN2 is mechanically and dynamically stable in all three phases. However, pCOHP analysis suggests that the disordered rocksalt structure has antibonding states below the

We have carried out first-principles calculations on structural, electronic, carrier mobility and thermal transport properties of monolayer SrFBr. The dynamic, energetic, mechanical and thermodynamic stability of monolayer SrFBr is all confirmed. It is found that the monolayer SrFBr processes a direct bandgap of 5.23 eV (6.41 eV) obtained by PBE (HSE06), larger than many other 2D materials, and the

La0.5Sr1.5Fe0.5Ti0.5O4 and La0.7Sr1.3Fe0.7Ti0.3O4 solid solutions with the layered perovskite structure were synthesized using a solid state method. Structural properties of obtained samples were characterized using X-ray diffraction and X-ray fluorescence analyses. Magnetic properties were investigated using magnetometry, electron spin resonance (ESR) and Mössbauer spectroscopy methods. Based on magnetization

Carbon-supported SnS composite was prepared via a solvothermal process followed by thermal calcination. The carbon nanosheets could not only ensure electron conduction within the composite but also alleviate the volume change of SnS during the charging/discharging process. As a result, when employed as an anode material for potassium-ion batteries, the composite delivers good potassium storage performance

rGO-Fe2O3 nanocomposites with spherical, hollow and fusiform Fe2O3 (s, h and f) microstructures have been successfully fabricated using DMF as solvent via a facile solvothermal method. The morphologies and compositions of the as-synthesized rGO-Fe2O3 (s, h and f) nanocomposites were systematically studied using SEM, TEM, XRD, FTIR, RAMAN and XPS analysis. The rGO-Fe2O3 (s, h and f) nanocomposites were

In this study, we investigated the quantization of magnetization at low temperatures in a spin-1 antiferromagnetic chain with single-ion anisotropy by considering the quenched disorder in alternating bonds. Each spin i interacts with its nearest neighbors via Ji and αJi couplings, where Ji is considered to obey a Gaussian or Bernoulli probability distribution function, with width σ. Zero temperature

The laser flash method was employed to explore the heat transfer behaviors of Ag-x at.% Si (where x=0, 5, 11, 25, 50, 75 and 100) alloys over a wide temperature range from 293 to 823 K. The temperature dependency of specific heat and thermal diffusivity were determined by a differential scanning calorimeter and laser flash equipment. Accordingly, the thermal conductivity of Ag-Si alloys was derived

Systematic density functional theory-based first principles studies on As K-edge electron energy loss near edge structures are presented for rare earth (RE)-doped iron-based superconducting materials Ca1−xRExFeAs2 (known as 112 compounds). The As K-edge electron energy losses near edge differ for two different types of As atoms (belonging to Fe-As plane and As2 chains between the planes). The As K-edge

Sodium-ion-doped glass ceramics may potentially be used as solid electrolytes. In this study, a novel sulfide-based sodium-ion electrolyte, namely Ga4Ge12Sb64S128–xNaI (x = 5–25), with an optimized network structure and good physical properties, has been prepared by a melting and milling route. The properties of this novel electrolyte have been investigated by Raman spectroscopy, differential scanning

Ab-initio studies of A-15 type X3Y (X = V, Cr and Mo; Y= Os, Ir and Pt) compounds are presented at ambient and high pressures. All the studied compounds satisfy the mechanical stability criteria and are also dynamically stable as evidenced from the positive phonon dispersion curves. Camels back type band structure features are observed at Fermi level in some of the investigated compounds. Electronic

Iron based compounds are good candidates as supports to immobilize different transition metals due to their eco-friendly nature, capability of facilitating chemical modifications, inexpensiveness, high stability and easy recoverability. In this study, palladium nanoparticles (Pd NPs) were successfully stabilized on designed Schiff base modified δ-FeOOH particles as a highly effective and readily recoverable

The yolk-shell structure of Si@void@C anode for lithium ion batteries with Chito-oligosaccharide (COS) as carbon and nitrogen source was successfully prepared by using a newly designed method. As a low-molecular-weight precursor, COS is completely soluble in an aqueous solution to make the composite more homogeneous. The COS derived carbon has a higher porosity than macromolecules derived carbon, providing

Recently, LaFeO3 has become the focus of intense research effort because it is a room-temperature single-phase multiferroic. Here, La0.80Ce0.20FeO3 nanoparticles have been prepared as a single phase on the nanoscale by a flash combustion methodology. The powder was annealed at different temperatures to investigate the influence of the annealing temperature on the physico-chemical features. X-ray diffraction

The effect of crystal-field Hamiltonian with cubic symmetry acting upon different angular momenta J-manifolds between 2 and 8 has been investigated considering the quantization axis along body diagonal [111] axis of the cube. The eigen-values and eigen-functions are numerically computed as a function of the ratio between the fourth and sixth degree terms of the cubic Hamiltonian, expressed in terms

A series of the bismuth containing fluorozirconate glasses are synthesized in the ZrF4–BiF3–BiPO4, ZrF4–BiF3-MF-BiPO4 (M − Li, Na, K) and ZrF4–BiF3–Ba(Pb)F2–BiPO4 systems. The introduction of the BiPO4 component into the bismuthfluorozirconate system led to increases in the glass transition and crystallization onset temperatures, thermal stability and crystallization resistance of the glass. The possibility

Few reports are displayed on relation between electrical characteristics of rocks and pressure. The objective of this article is the interpretation and modeling of experimental kaolinite specimens under various pressures (0- ~4.5 Kb, at ~50% humidity), and frequency (10 Hz - 10 kHz). Complex impedance measurements were performed for samples. At low pressure range (≤1 Kb); the reliance of the experimental

Electron-hole separation is a crucial process for the photocurrent generation in organic solar cells, where the interaction of molecular photocells and its influence on the energy conversion efficiency are studied by means of an attractive Hubbard model on an excitonic-state lattice, whose impurity sites originated from the local electron-hole interaction inhibit a reciprocal-space analysis. Alternatively

In this study, we studied the structural properties and ferroelectric characteristics of the pure BeFiO3 (BFO) and mixed NiTiO3-BiFeO3 (NTO-BFO) thin films by the sol-gel method and spin-coating process. We employed atomic force microscopy, X-ray photoelectron spectroscopy, field-emission scanning electron microscopy, X-ray diffraction, and transmission electron microscopy to analyze the surface roughness

Density functional theory (DFT) calculations have been performed for the single and multi-alkaline earth metal atoms doped C24 fullerene. All possible orientations have been optimized with different spin states to achieve the most stable geometry. Be4@C24 shows the highest interaction energy of −182.87 kcal mol−1 among all complexes. The H-Lgap is increased in single doped complexes but is fairly reduced

Detailed investigations on the photon and neutron attenuation properties of various BiBr3 and PbSO4 incorporated polyester composites have been carried out in terms of evaluating their potential use as new radiation shielding materials. Utilizing HPGe detector-based γ-ray spectrometry, the mass attenuation coefficient values of the polyester materials were calculated over a wide photon energy range

In this study, we investigated the cyclotron–interface phonon resonance line-width in GaAs/AlAs asymmetric semiparabolic quantum wells when electrons are scattered by symmetric (antisymmetric) interface optical phonons. The operator projection and profile methods were employed to calculate the expressions for the absorption power and the full width at half maximum (FWHM), respectively. We found that

The low temperature nucleation and high yield growth of CNTs with their diverse range of layered structures and shapes is of significant interest to the research community in view of obtaining distinctive properties necessary for specific applications. In this regard, several strategies have been employed to control the growth characteristics of CNTs. In the present investigation, the low temperature

Comparative computational analysis of electrical sensing capabilities of AGNR, Al-doped AGNR and Fe-doped AGNR towards arsenic species in +3 and + 5 oxidation states is presented. For this adsorption studies of arsenous and arsenic acid in different orientations on pristine and metal-doped AGNR are carried out. The adsorption energy (Eads) of arsenous acid on doped-AGNRs is nearly same (~-1.70 eV in

Using the first-principles calculation, based on density functional theory, the geometric structures, electronic, magnetic, and optical properties of CO, H2S, and NO toxic gas molecules adsorbed on alkali metals (Li, Na, K, Rb, and Cs) doped g-GaN monolayer have been investigated. The adsorbed systems have induced magnetic property except H2S adsorbed on Na doped g-GaN monolayer, the total magnetic