Related papers: Density Functionals for Hydrogen Storage: Defining…
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…
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…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
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…
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
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…
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…
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…
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…
The United States Department of Energy (DOE) has set ambitious targets for hydrogen storage materials for onboard light-duty cars which are to be achieved by 2027. One of the major problems in solid hydrogen storage materials is the…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
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…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods…
LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electronic band structure, elastic, thermal, and optical…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
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…
An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based first principles methods…