Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3.

BACKGROUND: Cubic perovskite titanium stannous oxide (TiSnO3) is a promising material for various applications due to its functional properties. However, understanding how these properties change under external stress is crucial for its development and optimization. METHOD: This study employed density functional theory calculations to investigate the structural, electronic, optical, thermal, and mechanical properties of TiSnO3 under varying degrees of external static isotropic stress (0-120 GPa). RESULTS: The study reveals a significant decrease in the bandgap of TiSnO3 with increasing stress due to lattice modifications and the formation of delocalized electrons. Partial density of states analysis indicates that Sn and O states play a key role in shaping the electronic band structure. TiSnO3 exhibits increased light absorption with stress, accompanied by a blue shift in absorption peaks, whereas, both polarizability and refractive index decrease with increasing stress. Mechanically, all elastic moduli (bulk, shear, and Young's) show an increase under stress, signifying a stiffening response of the material under stress. Similarly, the Pugh ratio suggests a transition from ductile to brittle behaviour at elevated stress levels. Phonon dispersion calculations indicate the instability of the cubic phase at 0 K. However, a phonon gap emerges at 30 GPa and widens with increasing stress. X-ray diffraction further supports these findings by demonstrating a shift in diffraction peaks towards higher angles with increasing stress, consistent with the applied stress. CONCLUSION: In conclusion, this computational study offers a thorough understanding of how external stress influences the properties of TiSnO3, providing valuable insights for potential applications in various fields.

M4X3 MXenes: Application in Energy Storage Devices.

MXene has garnered widespread recognition in the scientific community due to its remarkable properties, including excellent thermal stability, high conductivity, good hydrophilicity and dispersibility, easy processability, tunable surface properties, and admirable flexibility. MXenes have been categorized into different families based on the number of M and X layers in Mn+1Xn, such as M2X, M3X2, M4X3, and, recently, M5X4. Among these families, M2X and M3X2, particularly Ti3C2, have been greatly explored while limited studies have been given to M5X4 MXene synthesis. Meanwhile, studies on the M4X3 MXene family have developed recently, hence, demanding a compilation of evaluated studies. Herein, this review provides a systematic overview of the latest advancements in M4X3 MXenes, focusing on their properties and applications in energy storage devices. The objective of this review is to provide guidance to researchers on fostering M4X3 MXene-based nanomaterials, not only for energy storage devices but also for broader applications.

Solvothermally designed Pr-MOF/Fe2O3 based nanocomposites for efficient electrocatalytic water splitting.

To meet the energy demand of modern civilization, efforts to find renewable, safe, and highly effective fuel generation are still a big challenge. The oxygen evolution reaction (OER) is one of many modern technologies for hydrogen generation, and a number of new electrode materials have been created to increase the effectiveness of O2 evolution. This project utilizes a range of high performance nanomaterials, such as Pr-MOF, Fe2O3, and Pr-MOF/Fe2O3, to carry out the oxygen evolution reaction. This study shows that Pr-MOF/Fe2O3 exhibits exceptional electrocatalytic activity in alkaline solution with 238 mV overpotential at the current density of 10 mA cm-2 and a Tafel slope of 37 mV dec-1 which is much lower when compared to pure Pr-MOF and Fe2O3. The enhanced electrochemical results are due to the higher electrochemical surface area of 237 cm2. This work will lay the foundation for an approach to enhance the crystalline nature of surface-active nanoparticles made from rare earth MOFs for a range of electrochemical energy applications.

Facile synthesis of the SnTe/SnSe binary nanocomposite via a hydrothermal route for flexible solid-state supercapacitors.

Environmental degradation and energy shortage are the two biggest problems facing the world right now. Because of the limited supply of non-renewable sources, the production of environment-friendly energy and its storage has gained significant importance. Pseudocapacitors have lately caught the interest of energy specialists due to their greater energy/power density and prolonged cycle life. In this work, binding-free SnTe/SnSe (STSS) electrodes deposited onto Ni foam (NF) as the conductive substrate have been developed by a facile hydrothermal route for supercapacitor applications. Several analytical tools were utilized to study the morphological, structural and textural characteristics. The electrochemical results obtained from a three-electrode system suggest that the STSS electrode material exhibits great specific capacitance (C s) of 1276 F g-1, specific energy (E d) of 46.45 W h kg-1 and specific power (P d) of 256 W kg-1 @ 1 A g-1. The results of C dl indicate that the STSS (31.28 mF) has a larger C dl value than those of SnTe (23.22 mF) and SnSe (26.35 mF). The analysis of electrochemical stability indicates that the STSS displays structural stability over 5000 cycles with a maximum capacitance retention of 96%. The Nyquist plot profile displayed a smaller R ct value for STSS (0.89 Ω) than SnSe (1.13 Ω) and SnTe (1.97 Ω). The symmetric behavior of STSS was determined in 2.0 M potassium hydroxide. The results reveal that this material has a specific capacitance of 537.72 F g-1 and specific energy of 78.32 W h kg-1. These findings suggest that the STSS electrode might serve as a potential candidate for supercapacitors and other energy-saving equipment.