相关论文: An atomic-scale view at Fe4N as hydrogen barrier m…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent,…
This paper presents results from systematic investigations conducted in the HYPERION facility to quantify permeabilities of hydrogen isotopes in FLiBe over a temperature range of 773K - 973K. To address the knowledge gap resulting from…
The insulator-to-metal transition in dense fluid hydrogen is an essential phenomenon to understand gas giant planetary interiors and the physical and chemical behavior of highly compressed condensed matter. Using fast laser spectroscopy…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
In recent years, conjugated polymers such as graphitic Carbon Nitride (g-C3N4) attracts major attention to the researchers for the harnessing of renewable energy and environmental remediation through photocatalytic water splitting. Its…
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…
The impact of nucleating gas bubbles in the form of a dispersed gas phase on hydrogen isotope permeation at interfaces between liquid metals, like LLE, and structural materials, like stainless steel, has been studied. Liquid metal to…
Metal nanostructures confined between sp2 hybridized 2D materials and solid supports are attracting attention for their potential application in new nanotechnologies. Model studies under well-defined conditions are valuable for…
Hyperbolic (or indefinite) materials have attracted significant attention due to their unique capabilities for engineering electromagnetic space and controlling light propagation. A current challenge is to find a hyperbolic material with…
Materials used to study nuclear fusion can retain atmospheric helium unless pretreated before an experiment. Understanding helium outgassing is important for accurate diagnostics in experiments surrounding nuclear fusion. The presence of…
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…
In the use of hydrogen as large-scale energy vector, metal hydrides based on intermetallic compounds play a key role, thanks to mild temperatures and pressures required for the storage. It is increasingly necessary to develop hydrogen-based…
We present ab initio results for substitutions in the promising hydrogen-storage material NH3BH3 to lower its hydrogen desorption temperature. Substitutions have already been investigated with significant success recently, but in all cases…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…
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…
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…
We have studied the origin of a counter intuitive diffusion behavior of Fe and N atoms in a iron mononitride (FeN) thin film. It was observed that in-spite of a larger atomic size, Fe tend to diffuse more rapidly than smaller N atoms. This…