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A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
This contribution provides a partial response to the titular statement since, it will be claimed,the ``why'' is not yet understood, but there is a pathway for achieving a more complete understanding. The sense of the community has been…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstrated that variations in their bonding, topology, and…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
The pressure dependence of the resistivity and structure of La0.60Y0.07Ca0.33MnO3 has been explored in the pressure range from 1 atm to ~7 GPa. The metal to insulator transition temperature (TMI) was found to reach a maximum and the…
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…
This report deals with the correlation between the mechanical strength and thermal stability of systems extending from monatomic chains to surface skins and solids over the whole range of sizes with emphasis on the significance of atomic…
Metal nitrides represent a large class of materials with extensive applications in optoelectronics, energy, and healthcare technologies. For example, GaN and related nitride semiconductors are key materials for solid-state lighting and…
Superconductivity has been one of the focal points in medium and high-entropy alloys (MEAs-HEAs) since the first discovery of the HEA superconductor in 2014. Until now, most HEAs' superconducting transition temperature (Tc) has not exceeded…
Magnesium hydride (MgH$_2$) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications. Besides doping, a strategy to decrease such reaction energy…
Correlating structure with electronic functionality is central to the engineering of quantum materials and devices whose properties depend sensitively on disorder. Transmission electron microscopy (TEM) offers high spatial resolution…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…
The advancement of semiconductor materials has played a crucial role in the development of electronic and optical devices. However, scaling down semiconductor devices to the nanoscale has imposed limitations on device properties due to…
The low degradability of common polymers composed of light elements, results in a serious impact on the environment, which has become an urgent problem to be solved. As the reverse process of monomer polymerization, what deviates…