Related papers: High capacity H2 adsorption over Si4Lin (n=1-3) bi…
Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
We present a study of the adsorption and diffusion of CH4, CO2 and H2 molecules in clathrate hydrates using ab initio van der Waals density functional formalism [Dion et al. Phys. Rev. Lett. 92, 246401 (2004)]. We find that the adsorption…
The nonlinear characteristics of hydrogenated amorphous silicon nanowires are experimentally demonstrated. A high nonlinear refractive index, n2=1.19 x 10-17 m2/W, combined with a low two-photon absorption, 0.14 x 10-11 m/W, resulted in a…
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…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
We present a detailed analysis of a high resolution spectrum of the damped Ly$\alpha$ system at $z_{\rm abs}$~=~2.8112toward PKS~0528-250. The absorption redshift is slightly larger than the emission redshift of the quasar. We estimate the…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…
The thermodynamics of several reactions involving atomic and molecular hydrogen with group-III acceptors is investigated. The results provide a first-principles-level account of thermally- and carrier-activated processes involving these…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…
Inspired by the recent successes in the development of two-dimensional based gas sensors capable of single gas molecule detection, we investigate the adsorption of gas molecules such as N2, NO, NO2, NH3, CO, CO2, CH4, SO2, and H2S on…
Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
Alkali atoms do not stably embed in liquid helium-4 because the interatomic attractive potential is unable to overcome the short-range Pauli repulsion of the s electrons and the surface tension cost of the surrounding bubble. Similarly,…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
NiCo2O4 of varying nanostrucutures ranging from nanowires, nanoplates to nano-plates@nanowires were successfully grown on microporous (MP) Ni foams via one-step hydrothermal process. The investigation of electrochemical capacitance favors…
From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
Recently, a homogenization procedure has been proposed, based on the tight lower bounds of the Bergman-Milton formulation, and successfully applied to dilute ternary nanocomposites to predict optical data without using any fitting…