相关论文: Vacancy trapping behaviors of hydrogen atoms in Ti…

The existence of intrinsic vacancies in cubic (monoclinic) TiO suggests opportunity for hydrogen absorption, which was addressed in recent experiments. In the present work, based on first principle calculations, the preferences are studied…

Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Therefore, we use first-principles calculations to…

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…

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…

The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…

With the first principles calculations of H and He induced energetics change we demonstrate that in W the accumulation of H (up to 9) and He (up to 4) in a single vacancy (V) surprisingly reduce the formation energy of first and second…

Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…

This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…

Garnet has been widely used to decipher the pressure-temperature-time history of rocks, but its physical properties such as elasticity and diffusion are strongly affected by trace amounts of hydrogen. Experimental measurements of H…

Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…

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…

We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…

The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3…

SiC materials are potential plasma facing materials in fusion reactors. In this study, site preference and diffusion behaviors of H in pure 3C-\b{eta} SiC and in He-implanted 3C-\b{eta} SiC are investigated, on the basis of the…

We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and…

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…

At low temperatures (10 K), hydrogen atoms can diffuse quickly on grain ice mantles and frequently encounter hydrogen molecules, which cover a notable fraction of grain surface. The desorption energy of H atoms on H2 substrates is much less…

Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…

The trapping mechanisms for hydrogen isotopes in Al-X Cu (0.0 at.% < X < 3.5 at.%) alloys were investigated using thermal desorption spectroscopy (TDS), electrical conductivity, and differential scanning calorimetry. Constant heating rate…