The widespread use of lithium-ion batteries in everyday life has emphasized the critical need for safety precautions, particularly in monitoring the release of thermal runaway gases to ensure human ...well-being. This study employs density functional theory (DFT) to construct adsorption models of pure antimonene, bismuthene, below and above of the heterostructure of Sb/Bi. Pure Sb and Bi exhibited semiconducting behavior, whereas the heterostructure of antimonene with bismuthene transformed the semiconducting behavior to metallic. Target gases, including C2H4, CH4, H2, CO, and CO2, were adsorbed onto these models. All gases displayed physiosorption with the studied materials. By analyzing adsorption energy, charge transfer, energy band structure, density of states, work function, sensing response, electron localization function (ELF), and recovery time, the research reveals that the heterostructure displays strong adsorption properties, a robust sensing response, and quicker desorption times, suggesting its potential as a resistive gas sensor. This theoretical exploration offers valuable insights for experimentalists aiming to design and synthesize novel, sensitive materials for detecting thermal runaway gases.
Display omitted
•Pure and SB/Bi configurations have been investigated for thermal runaway gases in LiBs.•The heterostructure SB/Bi alters the pristine antimonene's behaviour to metallic.•The gases exhibited physisorption behaviour for all studied configurations.•Sb/Bi depicted with maximum conductivity and sensitivity.
Full text
Available for:
GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Display omitted
•Enrich the electronic and magnetic properties of Sb by adsorption of 4d TMs (Ag, Cd) and 5d TMs (Ir, Pt, Au, Hg).•The stability analysis of pristine antimonene.•Single TMs and 2TMs ...adsorbed Sb exhibit metallic and semiconducting features that induced magnetic moments.•The analysis of Charge density difference by using NBO calculation.
For spintronic devices, the adsorption of transition metal (TM) atoms may provide two-dimensional (2D) materials with enhanced electrical and magnetic characteristics. Herein, the stability, electronic, and magnetic properties of 4d (Ag, Cd) and 5d (Ir, Pt, Au, Hg) TM adsorbed mono-layer antimonene (Sb) are investigated thoroughly using first-principles calculations. We find out the stability and suitability of the material by using different parameters like relative formation energy, thermal stability, and phonon dispersion curve. The adsorption energies suggest that the most favorable position of adsorption is the hollow (H) site where the ground state energy is lowest. In the case of Ir, and Au adsorbed Sb, the metallic and magnetic behavior is observed due to the change of spin-up and down. Adsorption of Ag also reveals metallic behavior but there is symmetry in high and low spin and shows non-magnetic results. Interestingly, the spin-polarized semiconducting state appears in Cd, Pt, and Hg adsorbed Sb and shows non-magnetic semiconductor behavior. Our study reveals that the TMs adsorbed Sb can be used in potential applications like spintronics, magnetic storage devices, optoelectronics, and Nanoelectronics applications.
Full text
Available for:
GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Summary
Hybrid composites La2‐xCoxCuO4 (x = 0, 0.1, 0.2, and 0.3) are prepared using one‐step simple hydrothermal route as electrodes for supercapacitors. The effect of varying cobalt content on ...morphological, structural, and electrochemical properties has been explored using X‐ray diffraction, scanning electron microscopy, and cyclic voltammetry, respectively. The structural parameters obtained by X‐ray diffraction showed tetragonal phase of hybrid composite without any evident impurity phases. The analysis of morphological properties suggested a strong correlation with electrochemical properties, for instance, a relationship between fabric porous structures and electrochemically active sites for redox reactions and intercalation/de‐intercalation processes. The hybrid composite electrodes demonstrated high specific capacitance of the order of 1304 F/g at 10 mV/s scan rate and exhibited decreasing trend on increasing scan rate. Hybrid composites were also tested for their ability as an electrode of high performance supercapacitors in different aqueous electrolytes, i. e, KOH, H2SO4, and Na2SO4 to optimize the best compatible electrolyte. The composite electrode material showed excellent cyclic stability and 98% capacitance retention for 1 A/g after 2000 cycles. The remarkable performance of hybrid composite electrode entails its potential for commercial applications of supercapacitors.
A novel La2‐xCoxxCuO4 (x = 0.1, 0.2, 0.3) hybrid composite is synthesized using a facile and one-step hydrothermal synthesis method, and to the best of our knowledge, the synthesis of this composite as well as supercapacitor electrode is reported first ever.
The morphology and structure dependence of composite on cobalt quantity are reported, which represent the increase in specific capacitance and maximum specific capacitance 1304 Fg−1 at 10 mVs−1 scan rate in 6M KOH as electrolyte solution is reported.
The electrochemical performance of hybrid composites was investigated for 6M KOH, 1M H2SO4, and 1M Na2SO4 electrolytes to optimize the best electrolyte for this novel electrode and high performance supercapacitors.
Full text
Available for:
FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SAZU, SBCE, SBMB, UL, UM, UPUK
Display omitted
•NiO nanoparticles were synthesized by onion extract (green synthesis) as well as by quercetin (chemical method.•The comparative study shows that quercetin solution works as reducing ...and capping agent for the synthesis of NiO NPs.•The synthesized compounds were characterized by using XRD, U/V/Vis spectroscopy, SEM and EDX.•NiO nanoparticles were used against bacterial strains.•Remarkable antibacterial activity of NiO nanoparticles.
In this article the NiO nanoparticles were synthesized by onion extract (green synthesis) as well as by quercetin (chemical method) which were synthesized successfully. Quercetin is one of the major phytochemical of red onion which was studied separately (as chemical) and in onion extract for the synthesis of NiO NPs. The comparative study shows that quercetin solution works as reducing and capping agent for the synthesis of NiO NPs meanwhile extraction of onion works in the same way. The characterization techniques as like XRD, UV/Vis spectroscopy, SEM and EDX were used, which shows that the synthesis results of chemical method was better than green synthesis. Antibacterial activity was done through disc diffusion method to observe the sensitivity of bacterial (Staph. Aureus, E.coli) strains.
Full text
Available for:
GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Physical characteristics of new quaternary Heusler alloys (QHAs) CoZrVZ (Z = Al, Ga, In, Sn) are determined employing first-principles calculations. Perdew-Burke-Ernzerhof (PBE) exchange and ...correlation functional treated with generalized gradient approximation (GGA) within full potential linearized augmented plane wave (FP-LAPW) method. Structural parameters are obtained through geometry optimization process for three non-equivalent configurations and Type I is found the most stable. Calculations for magnetic phases i.e. ferromagnetic (FM), anti-ferromagnetic (AFM) and non-magnetic (NM) are performed. Elastic, thermal and magnetic properties are investigated. All alloys are half-metallic (HM) in nature and magnetic moments are in well agreement to Slater-Pauling rule. The estimated Curie temperature (Tc) is well above the room temperature. The mechanical parameters confirmed that all alloys except CoZrVSn are stable and have ductile nature. Thermal properties predicted that all alloys have high melting temperature (Tm). All determined characteristics envisaged that these QHAs are suitable for technological and spintronic applications.
•All studied QHAs have half-metallic character by complete spin-polarization.•The Slater-Pauling rule obeyed by all considered alloys.•All alloys are mechanically stable and have ductile nature.•All alloys have large magnetic moments and high Curie temperature.
Full text
Available for:
GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
•Enhance the electronic and magnetic attributes of B4C3 by introducing 4d TMs.•The assessment of stability for the pristine B4C3 material.•Single TMs and 2TMs adsorbed B4C3 demonstrate different ...characteristics.•The charge distribution has been assessed using Hirshfeld charge analysis.
We conducted a systematic investigation of B4C3 adsorbed with 4d-transition metals (4d-TMs), including Tc, Cd, Mo, Nb, Rh, Ru, and Ag, using first principles. This study involved an evaluation of structural, electronic, and magnetic properties. When single atom adsorption was adsorbed to B4C3 using elements such as Tc, Nb, Rh, Ru, and Ag, it demonstrated characteristics of a diluted magnetic semiconductor (DMS), manifesting magnetic moments. Conversely, Cd, Mo, and Pd exhibited behavior consistent with non-magnetic semiconductors. Ferromagnetic (FM) and antiferromagnetic (AFM) arrangements were formed through the adsorption of 2TM atoms on B4C3. In the FM setup, Ru and Nb uphold their roles as DMS. Interestingly, Tc and Rh exhibit half-metal behavior in this configuration, displaying their potential utility in spintronics applications. In the AFM configuration, Tc displayed half-metallic behavior, while the other metals maintained the same characteristics observed in the case of single TM adsorption. The reactivity of Nb-B4C3 is notably high owing to its low work function, whereas Cd-B4C3 is observed to be less reactive. AFM coupling is favorable in the 2Nb-, 2Rh-, and 2Ru-B4C3 systems, while 2Tc-B4C3 displays FM coupling. Transition metals belonging to the 4d series hold the potential to enhance the properties of B4C3, including its half-metallic, metallic, and semiconductor characteristics. These findings suggest the potential use of 4D transition metals adsorbed on B4C3 as a prospective material for spintronics and magnetic storage applications in the future.
Full text
Available for:
GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
•1–7 wt% Mo-doped NiO nanostructures are fabricated by using facile hydrothermal route.•Novel Mo-doped NiO nanowires (MoNi-5 NWs) have shown optimized electrochemical behavior.•First time as prepared ...Mo-doped NiO nanowires have shown a highest specific capacitance (1096.64F/g) and an excellent charge retention (80.95 %).•A good capacitance retention (79.7 % even after 3000 CV cycles) and ideal coulombic efficiency (92.20 %) is also delivered by these novel nanowires.
To cope with energy crises occurred owe to over-consumption in the domain of industrial and domestic, researchers are focusing to design some efficient energy storage devices specially supercapacitors. Here, Mo-doped NiO nanowires based electrode material for supercapacitors have been fabricated. XRD, SEM, TEM, FTIR, BET and XPS studies revealed the successful growth and doping of molybdenum in nickel oxide. Their corresponding CV studies revealed that among the 1-7 wt% Mo-doped NiO nanomaterials, the 5 wt% Mo-doped NiO nanomaterial showed highest value of CV (1096.64 Fg−1). GCD studies showed an excellent change retention (80.95 %) and EIS exhibited highly conductive nature. The capacitance of 5 wt% Mo-doped NiO sample is 874.02 Fg−1 after 3000 cycles, which is 79.7% retention and coulombic efficiency at the end of 3000th cycle is 92.20%. On the basis of these above-mentioned abilities, this best sample is proposed to be used for practically application for supercapacitors.
Full text
Available for:
GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
This work analyzed the dosimetric difference between the intensity modulated radiotherapy (IMRT), partial/single/double-arc volumetric modulated arc therapy (PA/SA/DA-VMAT) techniques in treatment ...planning for treating more than one target of lung cancer at different isocenters. IMRT and VMAT plans at different isocenters were created systematically using a Harold heterogeneous lung phantom. The conformity index (CI), homogeneity index (HI), gradient index (GI), dose-volume histogram and mean and maximum dose of the PTV were calculated and analyzed. Furthermore, the dose-volume histogram and mean and maximum doses of the OARs such as right lung, contralateral lung and non GTV were determined from the plans. The IMRT plans showed the superior target dose coverage, higher mean and maximum values than other VMAT techniques. PA-VMAT technique shows more lung sparing and DA-VMAT increases the V5/10/20 values of contralateral lung than other VMAT and IMRT techniques. The IMRT technique achieves highly conformal dose distribution to the target than other VMAT techniques. Comparing to the IMRT plans, the higher V5/10/20 and mean lung dose were observed in the contralateral lung in the DA-VMAT.
Full text
Available for:
GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
The current work explores the excitation of surface plasmon polaritons (SPPs) on a one dimensional (1D) silver nano-grating device, simulated on glass substrate, which can sense a very small change ...in the refractive index of an analyte adjacent to it. The most recent modeling technique finite element analysis is applied in this work by using a COMSOL RF module. The models of 1D grating devices of different slit widths with fixed periodicity and film thickness are simulated. The data is collected and then used to study higher refractive index unit per nanometer (RIU/nm) as well as the effect of the widths of the slits on the RIU. A number of investigations are done by the simulated data, like a dip in the transmission spectra of p-polarized light. This dip is due to SPP resonance with the variation of slit width. Furthermore, the most fascinating part of the research is the COMSOL modeling that provides an opportunity to look into factors affecting higher RIU/nm, while visualizing the cross-sectional view of the grating device and strong electric field enhancement at the surface of the metallic device. When the slit width is almost equal to half of the periodicity of the grating device, SPP resonance increases and it is at maximum for the slit width equal to two-thirds of the periodicity, because the coupling efficiency is at maximum.
Abstract
Purpose
This work reports our study to commission a radiochromic film dosimetry system using the timely EBT3 film. We carried out dosimetric evaluations on different characteristics of ...photon beams (e.g., flatness, symmetry and penumbra) in radiation dose delivery.
Materials and Methods
A Varian linear accelerator producing 6 and 15 MV photon beams with 120 multi-leaf collimator was used in this study. PTW ionisation chamber was used to measure the beam characteristics such as symmetry, flatness and penumbra and these measurements were used to commission the radiochormic EBT3 film dosimetry system. The results of irradiated films were analysed using the radiochromic film QA Pro software 2016.
Results
The measured film doses were analysed at two different colour channels (green and red) using two scanning geometries (i.e., upper or lower side of film facing the scanner light source) at two dose levels (10 and 40 Gy). The difference between the ionisation chamber and film results was found insignificant and within the acceptable range as per the World Health Organisation standard.
Conclusion
Results of the comparison between the ionisation chamber and film measurements show that our radiochormic EBT3 film dosimetry system is reliable and cost-effective in the output measurement of a linear accelerator. Our measurements confirm that our EBT3 film dosimetry agreed well with the ionisation chamber, and can be used as a re-validation tool for linear accelerator quality control.
