Related papers: Adsorption of metallic ions from aqueous solution …
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding strength. It has recently been reported that Si nanowires…
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…
Experimental apparatus and measurement technique are described for precision absorption measurements in sodium - noble gas mixtures. The absolute absorption coefficient is measured in the wavelength range from 425 nm to 760 nm with 2%…
The adsorption of AlCl$_{3}$ on Si(100) and the effect of annealing the AlCl$_{3}$-dosed substrate was studied to reveal key surface processes for the development of atomic-precision acceptor-doping techniques. This investigation was…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
Observations of the hot gas, which is surrounding Sgr A* and a few other nearby galactic nuclei, imply that mean free paths of electron and proton are comparable to gas capture radius. So, hot accretion flows likely proceed under week…
We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of Au, Ag, Al, Mg and Ca surfaces upon adsorption of a monolayer…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…
Solid polymer electrolytes exhibit ion conduction and high mechanical properties, thus are promising materials for future energy storage devices. The ion conductivity in an SPE is intricately connected to salt ion distribution in the…
This work presents the experimental demonstration of total absorption by a metal-dielectric metasurface. Following the theoretical proposal [A. D\'iaz-Rubio et al. Phys. Rev. B 89, 245123 (2014)], we fabricated a metasurface consisting of a…
A new method, based on simulated annealing technique and aimed at the inverse problem in the analysis of intergalactic or interstellar complex spectra of hydrogen and metal lines, is outlined. We consider the process of line formation in…
The structural asymmetry of two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD…
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.…
Overdense, metal-rich regions, shielded from stellar radiation might remain neutral throughout reionization and produce metal as well as 21 cm absorption lines. Simultaneous absorption from metals and 21 cm can complement each other as…
The adsorption behavior of ions at liquid-vapor interfaces exhibits several unexpected yet generic features. In particular, energy and entropy are both minimum when the solute resides near the surface, for a variety of ions in a range of…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
Bimetallic alloys have drawn extensive attentions in materials science due to their widespread applications in electronics, engineering and catalysis. A very fundamental question of alloy is its surface segregation phenomenon. Many recent…