Related papers: Hydrogen storage with titanium-functionalized grap…
Gaseous H2O has been detected in several cold astrophysical environments, where the observed abundances cannot be explained by thermal desorption of H2O ice or by H2O gas phase formation. These observations hence suggest an efficient…
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…
Two-dimensional porous carbon nanomaterials are proven to be promising hydrogen storage substrates as they possess high surface area, large number of active sites, low molecular mass, and hydrogen molecules can be adsorbed on both sides of…
The dipole force components in nano-sized metal hydrides are quantitatively determined with curvature and x-ray diffraction measurements. Ab-initio density functional theory is used to calculate the dipole components and the symmetry of the…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
Formamide (NH2CHO) and methylamine (CH3NH2) are known to be the most abundant amine-containing molecules in many astrophysical environments. The presence of these molecules in the gas phase may result from thermal desorption of interstellar…
A novel concept of membrane process in thermal-driven system is proposed for water desalination. By means of molecular dynamics simulations, we show fast water transport through graphene galleries at a temperature gradient. Water molecules…
The laminated structure of graphene oxide (GO) confers unique interactions with water molecules which may be utilised in a range of applications that require materials with tuneable hygroscopic properties. Precise roles of the expandable…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium and titanium dioxide monolayers adsorbed on a graphene…
We report on the first measurement of the thermal conductivity of a suspended single layer graphene. The measurements were performed using a non-contact optical technique. The near room-temperature values of the thermal conductivity in the…
Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
The 3D nano-structuring on the <10nm scale allows the refractive index of functional sensory materials(n>2) to be reduced and matched with the cladding of optical fiber(n~1.46) for low-loss integration. A high temperature capable hydrogen…
We report the successful passivation of the Mn acceptors in GaMnP upon exposure to a remote dc hydrogen plasma. The as-grown films are non-metallic and ferromagnetic with a Curie temperature of T_C=55K. After hydrogenation the sample…
We observed an unexpected bending of a horizontally held palladium plate at 150$^{\circ}$C under a small external shearing stress. The deformation was fastest at the nominal composition of PdH$_{{\rm 0.1-0.2}}$, which is in the…