Related papers: High capacity H2 adsorption over Si4Lin (n=1-3) bi…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

We have calculated the absorption characteristics of different hybrid systems consisting of Ag, Ag2 or Ag3 atomic clusters and poly(methacrylic acid) (PMAA) using the time-dependent density-functional theory. The polymer is found to have an…

Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…

We probe the physical conditions in high-redshift damped Ly-alpha systems using the observed molecular fraction and the rotational excitation of molecular hydrogen. We report two new detections of H2 at z = 2.402 and 1.989 toward,…

We present the detection and analysis of H2 absorption at z = 4.24 towards the bright quasar J0007-5705, observed with the Very Large Telescope as part of the ESPRESSO QUasar Absorption Line Survey (EQUALS). The high resolving power,…

Measuring rest-frame ultraviolet rotational transitions from the Lyman and Werner bands in absorption against a bright background continuum is one of the few ways to directly measure molecular hydrogen (H2). Here we report the detection of…

We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. We have observed that one unit…

We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for…

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…

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…

Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…

We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H$_2$ adsorption is dissociative with no energy barrier while other three…

A new molecular hydrogen cloud is found in the sub-damped Ly-alpha absorber [log N(HI)=19.88+/-0.05] at the redshift z=1.15 toward the bright quasar HE0515-4414 (zem = 1.71). More than 30 absorption features in the Lyman band system of H2…

We present a systematic search for molecular hydrogen absorption systems at high redshift in quasar spectra from the Sloan Digital Sky Survey (SDSS) II Data Release 7 and SDSS-III Data Release 9. We have selected candidates using a modified…

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…

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…

Diffusion Monte Carlo calculations on the adsorption of $^4$He in open-ended single walled (10,10) nanotubes are presented. We have found a first order phase transition separating a low density liquid phase in which all $^4$He atoms are…

We present a systematic analysis of molecular oxygen (O$_2$) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of periodic DFT calculations for sizes between 25 up to 58 atoms.…

The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…

We report results from our mini-survey for molecular hydrogen in eight high redshift damped Lyman-alpha (DLA) systems using the ESO Ultra-violet and Visible Spectrograph on the VLT. In addition, we investigate two systems using ESO public…