相关论文: First-Principles Study on NaxTiO2 with Trigonal Bi…
Inspired by a freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explored a similar biphenylene network composed of boron, carbon, and…
In order to overcome the disadvantages of MgH2 towards its applications in on-board hydrogen storage, first principle calculations have been performed for Ti (2+, 3+, and 4+) substituted MgH2. Our calculated enthalpy of formation and H site…
In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical…
This is the first report on the enhanced thermoelectric (TE) properties of novel Bi2S3-Bi nanocomposites synthesized using a one-step polyol method at different reaction temperatures (TRe) and time. They are well-characterized as…
The high ionic conducting sodium superionic conductor Na3Zr2Si2PO12 -NaI composites have been prepared successfully via solid state reaction route. As the NaI content increases, the ionic conductivity significantly changes. The composites…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
Refractory materials exhibit high damage tolerance, which is attractive for the creation of nanoscale field-emission electronics and optoelectronics applications that require operation at high peak current densities and optical intensities.…
The existing solid electrolytes for lithium ion batteries suffer from low total ionic conductivity, which restricts its usefulness for the lithium-ion battery technology. Among them, the NASICON-based materials, such as…
Renewable energy sources such as solar and wind are critical to combatting global warming. Nevertheless, their intermittent energy generation requires the development of large-scale grid energy storage, in contrast to the on-demand…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
Despite advancements in silicon-based anodes for high-capacity lithium-ion batteries, their widespread commercial adoption is still hindered by significant volume expansion during cycling, especially at high active mass loadings crucial for…
This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries.…
Using magnetic torque measurement on a NaNiO2 single crystal, we have established the magnetic phase diagram of this triangular compound. It presents 5 different phases depending on the temperature (4 K - 300 K) and magnetic field (0 - 22…
Two dimensional materials as electrodes have shown unique advantages such as the infinite planar lengths, broad electrochemical window, and much exposed active sites. In this work, by means of density functional theory computations, we…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…
The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered…
MXenes' tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of Sc$_2$CX (X=N$_2$, ON, O$_2$) MXenes to act as the active anode materials in Na-ion based…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…