Related papers: High capacity H2 adsorption over Si4Lin (n=1-3) bi…
Boron clusters have been widely studied theoretically for their geometrical properties and electronic structure using a variety of methodologies. An important cluster of boron is the B$_{12}$ cluster whose two main isomers have distinct…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
We present a high signal-to-noise high resolution spectrum of the radio-quiet QSO HS1700+6416 (z = 2.72). Analysis of the absorption line systems with metals yields the following results. (1) The dense cluster of C IV doublets at 2.432 <…
Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…
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…
Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a…
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstructures and their interactions with sodium remain not fully…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
We investigate the column density distribution function of neutral hydrogen at redshift z = 3 using a cosmological simulation of galaxy formation from the OverWhelmingly Large Simulations (OWLS) project. The base simulation includes…
We perform detailed spectroscopic analysis and numerical modelling of an H2-bearing damped Lyman-alpha absorber (DLA) at zabs = 2.05 towards the quasar FBQS J2340-0053. Metal absorption features arise from fourteen components spread over…
Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5 - 10), has been very challenging for traditional electronic…
Density-functional-theory calculations for the adsorption of molecular nitrogen on ruthenium surface are reported. It is found that nitrogen molecule is adsorbed while standing perpendicular to the triangular surface of ruthenium. The…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H$_{2}$O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of…
As part of our program to identify host galaxies of known z=2-3 MgII absorbers with the Keck Cosmic Web Imager (KCWI), we discovered a compact group giving rise to a z=2.431 DLA with ultra-strong MgII absorption in quasar field…
We report on a population of absorption systems selected by the presence of very weak Mg II doublets. A sub-population of these systems are iron enriched and have near solar metallicities. This would indicated advanced stages (i.e. few Gyr)…
We present the elemental abundance and H2 content measurements of a Damped Lyman-{\alpha} (DLA) system with an extremely large H i column density, log N(H i) (cm-2) = 22.0+/-0.10, at zabs = 3.287 towards the QSO SDSS J 081634+144612. We…