相关论文: First-Principles Investigation of X2NiH6 (X = Ca, …
A theoretical study of a number of properties of A2CrH6 (where A = Ba, Sr, and Ca) hydride perovskites with the Cambridge Serial Total Energy Package (CASTEP). These include structural, hydrogen storage, mechanical, phonon, thermodynamic,…
Recent breakthroughs in vacancy-ordered double perovskite hydride materials have underscored their significant potential for integration into next-generation high-capacity hydrogen energy storage systems. We perform extensive first…
In this work, a comprehensive first-principles investigation of the structural, hydrogen storage potential, electronic, elastic, mechanical, thermophysical, superconducting, and optical properties of Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) hydrides…
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
Magnesium hydride (MgH2) is a promising material for hydrogen storage because of its abundance and beneficial properties, such as high storage capacity and cost-effectiveness under mild conditions. Despite of these benefits, MgH2…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb$_{2}$CaH and Cs-doped Rb$_{2}$CaH$_{4}$ on their hydrogen storage potential. To address the challenges…
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…
Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…
By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…
V-based XVH$_3$ (X = Li,K) hydrides perovskites are investigated for their hydrogen storage capacity using the WIEN2K code. To verify the stability of these hydrides, first-principles investigations are employed to examine their structural,…
The compressed hydrogen-rich compounds have received extensive attention as promising candidates for room temperature superconductivity, however, the high pressure required to stabilize such materials hinders their wide practical…
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
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…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…