相关论文: Combinatorial Search for Optimal Hydrogen-Storage …
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…
Sorbents are promising materials for applications in atmospheric water harvesting, thermal energy storage, and passive cooling, thereby addressing central challenges related to water scarcity and the global energy transition. Recently,…
The physical principles are studied for the optimal design of a quantum multiwell heterostructure working as an electrostatic energy storage device. We performed the search for an optimal multiwell trapping potential for electrons that…
This study reports the fundamental investigation of a novel composite material consisting of MXene (Ti$_3$C$_2$T$_x$) and a stimulus-responsive hydrogel (Poly(N-isopropylacrylamide) - PNIPAAm). In contrast to previously reported integration…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal…
Developing applicable two-dimensional (2D) electrode materials with high performance, especially with high ion storage capacity, has become an ever more obsessive quest in recent years. Based on first-principles calculations, we report that…
The poor thermal conductivity of bulk polymers may be enhanced by combining them with high thermal conductivity materials such as carbon nanotubes. Different from random doping, we find that the aligned carbon nanotube-polyethylene…
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…
Here, we report poly(N-acryloylglycinamide-co-vinyltriazole) p(NAGA-co-VTZ) supramolecular polymer hydrogel doped with activated polypyrrole nanotubes (acPPyNTs) as a high-strength self-healable material for supercapacitors. First, the…
An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…
The injection of hydrogen into the natural-gas grid is an alternative during the process of a gradual decarbonization of the heat and power supply. When dealing with hydrogen-enriched natural gas mixtures, the performance of the reference…
In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation.…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
The newly developed compound ExBox4+ is explored to check whether it is a proficient hydrogen storage material. Both exoherdal and endohedral hydrogen adsorption on ExBox4+ are studied. Endohedral hydrogen molecules interact strongly than…
We investigated a novel class of composite hydrogels composed of alginate, poloxamer, sepiolite, and cactus fibres for vibration damping applications. Using a Design of Experiments methodology, we systematically correlated manufacturing…
Nanocomposites comprised of insulated magnetic single-domain particles are promising candidates for high-frequency, eddy current free, soft magnetic materials, but tend to suffer from low magnetic susceptibility ($<20$). Particle alignment…
This study investigates the activation behavior of $TiFe_{0.80}$-$X_{0.20}$ (X = Co, Cu, Cr, Al) alloys to identify the most effective materials for producing hydrogen storage alloys from recycled sources in view of a circular economy…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…