BCl3 is toxic gas and its detection is of great importance. Thus, here, B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Zn, Cd, and Au on the sensing performance of an AlP nano-sheet (AlPNS) in detecting the BCl3. We predict that the interaction of pure AlPNS with BCl3 is physisorption, and the sensing response (SR) of AlPNS is approximately 9.2. The adsorption energy of BCl3 changes from −4.1 to −18.8, −19.1, and −19.5 kcal/mol by decorating the Zn, Cd, and Au metals into the AlPNS surface, respectively. Also, the corresponding SR meaningfully rises to 40.4, 59.0, and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS) is increased. Therefore, we found that Au-decorating much more increases the sensitivity of AlPNS toward BCl3. As energy decomposing analysis reveals the electrostatic, also known as cation-lone pair interaction, is mostly the nature of the interaction between the BCl3 and metal@AlPNS.
In this work, PAni nanofibers (NFs) are successfully synthesized via hydrothermal method. The structural, surface morphological, optical, electrical and H2S gas sensing properties have been investigated for PAni thin films deposited by spin coating technique. The XRD pattern reveals crystalline nature of PAni NFs with crystallite size of 9.2 nm. The SEM image of Polyaniline clearly indicates that the polymer possesses nanofiber like structure. The optical properties show that the optical energy gap follows allowed direct electronic transition calculated using Tauc’s equation. Intense hotoluminescence (PL) peaks at 309, 340 and 605 nm are observed. The electrical properties such as D.C. conductivity and Hall effect have been studied wher
... Show MoreZinc oxide nanoparticles sample is prepared by the precipitation method. This method involves using zinc nitrate and urea in aqueous solution, then (AgNO3) Solution with different concentrations is added. The obtained precipitated compound is structurally characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Atomic force microscopy (AFM) and Fourier transform infrared spectroscopy (FTIR). The average particle size of nanoparticles is around 28nm in pure, the average particle size reaches 26nm with adding AgNO3 (0.05g in100ml =0.002 M) (0.1g in100ml=0.0058M), AgNO3 (0.2g in 100ml=0.01M) was 25nm. The FTIR result shows the existence of -CO, -CO2, -OH, and -NO2- groups in sample and oxides (ZnO, Ag2O).and used an
... Show MoreComparison for the optical energy gap between pure
PMMA , PMMA-TiO2 micro composites and PMMA-TiO2 nano
composites have been investigated under uv – radiation , the
effect of time irradiation (0,6,12,24,48,72,96 and 120) have been
studied for these specimens to study the photic stability .The
results show that the photostability of the PMMA-TiO2
nanocomposite is higher than that of the pure PMMA and
PMMA-TiO2 micro composite under UV-light irradiation
Nano crystalline copper sulphide (Cu2S) thin films pure and 3% Bi doped were deposited on glass substrate by thermal evaporation technique of thickness 400±20 nm under a vacuum of ~ 2 × 10− 5 mbar to study the influence of annealing temperatures ( as-deposited, and 573) K on structural, surface morphology and optical properties of (Cu2S and Cu2S:3%Bi). (XRD) X-ray diffraction analysis showed (Cu2S and Cu2S:3%Bi) films before and after annealing are polycrystalline and hexagonal structure. AFM measurement approves that (Cu2S and Cu2S:3%Bi) films were Nano crystalline with grain size of (105.05-158.12) nm. The optical properties exhibits good optical absorption for Cu2S:3%Bi films. Decreased of optical band gap from 2.25 to 2 eV after dop
... Show MoreA thin film of (SnSe) and SnSe:Cu with various Cu ratio (0,3,5 and 7)% have been prepared by thermal evaporation technique with thickness 400±20 nm on glass substrate at (R.T). The effect of Cu dopants concentration on the structural, morphological, optical and electrical properties of (SnSe) Nano crystalline thin films was explored by using X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), energy dispersive spectroscopy (EDS), UV–Vis absorption spectroscopy and Hall Effect measurement respectively. X-ray diffraction analysis reveal the polycrystalline nature of the all films deposited with orthorhombic structure which possess a preferred orientation along the (111) plane. The crystalline sizes o
... Show MoreAb – initio density function theory (DFT) calculations coupled with Large Unit Cell (LUC) method were carried out to evaluate the electronic structure properties of III-V zinc blend (GaAs). The nano – scale that have dimension (1.56-2.04)nm. The Gaussian 03 computational packages has been employed through out this study to compute the electronic properties include lattice constant, energy gap, valence and conduction band width, total energy, cohesive energy and density of state etc. Results show that the total energy and energy gap are decreasing with increase the size of nano crystal . Results revealed that electronic properties converge to some limit as the size of LUC increase .
This study involves adding nano materials and interaction with cement mortar behavior for several mortar samples under variable curing time with constant water to cement ratio (W/C = 0.5). The effects of adding nano materials on the microstructure of cement mortar were studied by (Scanning Electronic Microscopy (SEM) and X-Ray (for samples at different curing time 28 and 91 days. Small ratio replacements of nano particles (SiO2 or Al2O3) were added to Ordinary Portland Cement (OPC) type (I). The percentage of nano materials additives replacement by weight of ordinary Portland cement includes (1, 2, 3, 4 and 5%) for both types of nano materials with constant (W/C) ratio, also the amount of the fin
... Show MoreAbstract
Paraffin wax is utilized for the heat storage applications taking advantage from the high stored latent heat during the phase change (from solid to fluid) period. What isn't right with this procedure is that the wax has a little heat transfer rate because of its low thermal conductivity. The thermal conductivity improvement of the paraffin wax has been examined utilizing nano-material with high thermal conductivity. In the recent study, (Al2O3) nanoparticles with weights of 1, 2, and 3% of the paraffin wax were added to the paraffin wax. The Iraqi paraffin wax accessible at the local markets was utilized as a phase change material (PCM).
Many properties of the
... Show MoreThis study examined the correlation between binder-level fatigue properties and mixture-level cracking resistance in asphalt binders modified with five Nanomaterials (NMs): Nano-Silica (NS), Nano-Alumina (NA), and Nano-Titanium dioxide (NT) at 2%, 4%, and 6% as well as Nano-Zinc oxide (NZ) and Carbon Nanotubes (CNTs) at 1%, 2%, and 3%. Modified binders were subjected to Rolling Thin-Film Oven Test (RTFOT) and Pressure Aging Vessel (PAV) aging and tested at 25 °C using the Linear Amplitude Sweep (LAS) test to determine fatigue life (Nf) and the fatigue parameter G*.sin δ. The corresponding asphalt mixtures were evaluated using the IDEAL-CT test. The results indicated strong correlations between binder and mixture performance for
... Show More