Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach.

Hydrogen energy has attracted a lot of interest from researchers as a sustainable and renewable energy source, but there are some technical challenges related to its storage. Hydride materials demonstrate the ability to store hydrogen adequately and safely. In the current study, we have investigated the structural and optoelectronic properties of the XCuH3 (where X = Li, Na and K) perovskite-type hydride using LDA and GGA formalisms for hydrogen storage application. Electronic properties such as band structure, density of states reveal the metallic character of the studied XCuH3 hydrides. Various optical parameters such as the complex dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity, optical conductivity, energy loss function, and joint density of states have been computed and compared. The gravimetric hydrogen storage capacity for LiCuH3, NaCuH3 and KCuH3 are found to be 4.11, 3.37 and 2.86 wt%, respectively. The computed values of the gravimetric ratio manifest that XCuH3 hydrides are potential candidates for hydrogen storage applications. These calculations are made for the first time for XCuH3 hydrides and will be inspirational in the future for comparison and for hydrogen storage purposes.

Exploring the Potential of Nitrogen-Doped Graphene in ZnSe-TiO2 Composite Materials for Supercapacitor Electrode.

The current study explores the prospective of a nitrogen-doped graphene (NG) incorporated into ZnSe-TiO2 composites via hydrothermal method for supercapacitor electrodes. Structural, morphological, and electronic characterizations are conducted using XRD, SEM, Raman, and UV analyses. The electrochemical study is performed and galvanostatic charge-discharge (GCD) and cyclic voltammetry (CV) are evaluated for the supercapacitor electrode material. Results demonstrate improved performance in the ZnSe-NG-TiO2 composite, indicating its potential for advanced supercapacitors with enhanced efficiency, stability, and power density. Specific capacity calculations and galvanic charge-discharge experiments confirmed the promising electrochemical activity of ZnSe-NG-TiO2, which has a specific capacity of 222 C/g. The negative link among specific capacity and current density demonstrated the composite's potential for high energy density and high-power density electrochemical devices. Overall, the study shows that composite materials derived from multiple families can synergistically improve electrode characteristics for advanced energy storage applications.

Fabrication of a sustainable superhydrophobic surface of Ag-NPs@SA on copper alloy for corrosion resistance, photocatalysis, and simulated distribution of Ag atoms.

Artificial superhydrophobic surfaces that do not absorb water, like the lotus leaf, show tremendous promise in numerous applications. However, superhydrophobic surfaces are rarely used because of their low stability and endurance. A stable organic superhydrophobic surface (SHS) composed of novel morphology Ag-nanoparticles (NPs) has been fabricated on a copper alloy via etching, immersion, spraying, and annealing treatment, along with a static water contact angle (WCA) of 158 ± 1° and sliding angle (SA) less than 2°. The surface texture, composition, and morphology of the substrate surfaces were explored by using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, energy dispersive spectroscopy, and DFT-based Ag atom distribution. The anti-corrosion study of non-coated and Ag-NP-coated copper alloy was undertaken using electrochemical impedance spectroscopy. Ag-NPs +SA@SHS enhanced the corrosion resistance as compared with bare Cu alloy. The water droplet rolled down the coated Cu alloy, removed the chalk powder from the surface, and indicated an excellent self-cleaning function. Photodegradation of Congo red (CR) and methylene blue (MB) dye samples was assessed by measuring the absorbance through UV-Visible spectrophotometry, where the Ag-NPs coated on the copper alloy were used as a catalyst. The performance of the SHS@Ag-NPs in the aqueous solution was 99.31% and 98.12% for industrial pollutants (CR and MB), with degradation rates of 5.81 × 10-2 s-1 and 5.89 × 10-2 s-1, respectively. These findings demonstrated a simple, rapid, and low-energy fabrication technique for SHS@Ag-NPs. This research reveals a valuable approach for the fabrication of SHS@Ag-NPs on various substrates to extend the superhydrophobic surfaces with ultra-fast self-healing properties, for outdoor applications such as anti-corrosion, for an innovative approach for the remediation of polluted water treatment, and for industrial applications.

Hydrothermal Synthesis, Phase Analysis, and Magneto-Electronic Characterizations of Lead-Free Ferroelectric BM2+(Zn, Ca, Mg)T-BFO System.

In this study, lead-free BiM2+(Zn, Ca, Mg)Ti-BiFeO3 ceramics are fabricated under eco-friendly hydrothermal reaction conditions at 250 °C. XRD patterns show that all the synthesized compounds exhibit a phase coexistence of monoclinic and tetragonal perovskite-type structures with a morphotropic phase boundary at x = 0.4, with minimum impurity. The calculated average crystallite/grain size of the samples was close to 50 nm at full width at half-maximum of the main peak. The corresponding bonds of the constituent elements were observed by FTIR analysis, which further supports the formation of the local structure. EDS analyses detect all of the elements, their quantities, and compositional homogeneity. SEM data show agglomerated and nearly spherical morphology with an average particle size of about 128 nm. All synthesized ceramic powders revealed thermal stability with trivial mass loss up to investigated high temperatures (1000 οC). The dielectric constant reached its maximum at 38.7 MHz and finally remained constant after 80 MHz for all nanoceramics. Because of the complementary impact of different compositions, the most effective piezoelectric characteristics of d33 = 136 pCN-1, Pr = 8.6 pCN-1 cm-2, and kp = 11% at 30 °C were attained at x = 0.4 content for 0.4BiCaTi-0.6BiFeO3 ceramic. The measured magnetic hysteresis data (M-H curve) showed a weak ferromagnetic nature with the highest moment of ∼0.23 emu/g for 0.4BiCaTi-0.6BiFeO3, and other samples exhibited negligible ferromagnetic to diamagnetic transition. The optical response study shows that the 0.4BiMgTi-0.6BiFeO3 sample yielded the maximal transmittance (50%), whereas the 0.4BiCaTi-0.6BiFeO3 compound exhibited the highest refractive index. The calculated large band gap shows a high insulating or dielectric nature. Our findings demonstrate that the BiM2+Ti-BiFeO3 system, which was fabricated using a low-temperature hydrothermal technique, is an excellent lead-free piezoelectric and multiferroic nanoceramic.

Investigation of gadolinium doped manganese nano spinel ferrites via magnetic hypothermia therapy effect towards MCF-7 breast cancer.

Magnetic spinel ferrite nanoparticles (MSF-NPs) are potential candidates for biomedical applications, especially in cancer diagnosis and therapy due to their excellent physiochemical and magnetic properties. In the current study, MSF-NPs were fabricated by sol-gel auto combustion method. The crystal structure and surface morphology were confirmed by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The magnetic properties were studied by VSM (vibrating sample magnetometer). As increasing Gd3+ concentration, the saturation magnetization values decreased from (17.8-2.3) emu/g, while the coercivity decreased from (499-133) Oe at room temperature. Finally, the fabricated MSF-NPs were tested against anticancer activity by MTT assay. The IC50 = 21.27 µg/mL value was observed, showing the strong antiproliferative activity of these nanoparticles. These results suggested that the obtained MSF-NPs would be useful for remote-controlled hyperthermia therapy for cancer treatment and MRI application due to their excellent magnetic properties. These distinct properties make MSF-NPs most suitable for cancer treatment and bright Contrast Agents (T1-MRI).

Gadolinium doped zinc ferrite nanoarchitecture reinforced with a carbonaceous matrix: a novel hybrid material for next-generation flexible capacitors.

Herein, nanostructured Gd-doped ZnFe2O4 (GZFO) has been synthesized via the sol-gel route and its CNT-reinforced nanohybrid was formed via an advanced ultrasonication method. The as-synthesized, hybrid electroactive materials have been supported on aluminum foil (AF) to design a flexible electrode for hybrid capacitor (HC) applications. Nanostructured material synthesis, Gd-doping, and CNT reinforcement approaches have been adopted to develop a rationally designed electrode with a high surface area, boosted electrical conductivity, and enhanced specific capacitance. Electrochemical impedance spectroscopy, galvanostatic charge/discharge, and cyclic voltammetry processes have been used to measure the electrochemical performance of the prepared ferrite material-based working electrodes in a 3M KOH solution. A nanohybrid-based working electrode (GZFO/C@AF) shows superior rate capacitive and electrochemical aptitude (specific capacitance, rate performance, and cyclic activity) than its counterpart working electrodes (ZFO@AF and GZFO@AF). The hybrid working electrode (GZFO/C@AF electrode) shows a high specific capacitance of 887 F g-1 and good retention of 94.5% for 7000 cycles (at 15 Ag-1). The maximum energy density and power density values for the GZFO/C@AF electrode are 40.025 Wh Kg-1 and 279.78 W Kg-1, respectively. Based on the findings of the electrochemical experiments, GZFO/C@AF shows promise as an electrode material for hybrid capacitors that provide energy to wearable electronic devices.