Related papers: Tunable Hydrogen Storage in Magnesium - Transition…
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and energetic properties of Mg(AlH4)2. Density functional theory…
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…
Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt %…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
1.8 micrometer-thick magnesium hydride films were synthesized in a single-step process by reactive plasma-assisted sputtering. The MgH2 thin films, which were deposited on two types of flexible surfaces (namely graphite and polyimide foils)…
Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 have a black appearance, which is remarkable for a hydride…
Magnesium alloys have become increasingly important for various potential industrial applications, especially in energy storage, due to their outstanding properties. However, a clear under-standing of the dissolution mechanism of magnesium…
TiFe intermetallic compound has been extensively studied, owing to its low cost, good volumetric hydrogen density, and easy tailoring of hydrogenation thermodynamics by elemental substitution. All these positive aspects make this material…
Magnesium (Mg) and its alloys hold great potential as an energy-saving structural material for automative, aerospace applications. However, the use of Mg alloys has been limited due to poor ductility and formability. Poor mechanical…
We tune the thermodynamics of hydrogen absorption in Mg by means of elastic clamping. The loading isotherms measured by hydrogenography show that Mg films covered with Mg-alloy-forming elements, such as Pd and Ni, have hydrogen plateau…
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
The present study investigates the partial substitutions of Mn and Cu for Fe in the TiFe-system to gain better understanding of the role of elemental substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x = 0, 0.02,…
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…
A strategy to overcome sluggish hydrogenation/dehydrogenation of magnesium is demonstrated by creating magnesium-graphene interphase boundaries via high-pressure torsion (HPT). HPT reduces the grain size of pure magnesium from 1 mm to 850…
Hydrogen is a promising energy carrier that can push forward the energy transition because of its high energy density (142 MJ kg-1), variety of potential sources, low weight and low environmental impact, but its storage for automotive…
Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…