Related papers: Balancing Thermodynamics, Kinetics, and Reversibil…
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…
First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…
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…
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…
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded…
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…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
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…
Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated…
The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we…
TiFe alloys are attractive compounds for solid-state stationary hydrogen storage. They can absorb hydrogen gas reversibly at near ambient temperatures and practical pressures with high volumetric capacities surpassing that of cryogenically…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
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…
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…
Mg-Ti alloys have uncommon optical and hydrogen absorbing properties, originating from a "spinodal-like" microstructure with a small degree of chemical short-range order in the atoms distribution. In the present study we artificially…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…