Related papers: Hydrogen adsorption on Pd(133) surface
First-principles calculations are performed to study the adsorption and dehydrogenation of ethylene on PdAu(001) bimetallic surfaces. The activation energies for C-H bond breaking of ethylene strongly depend on the ensemble effect.…
Using helium-3 atom scattering, we have studied the adsorption kinetics, the structure and the diffusional dynamics of atomic hydrogen on the surface of a graphene monolayer on Ni(111). Diffraction measurements reveal a 4$^\circ$ rotated…
We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…
Water absorption is identified in the atmosphere of HD209458b by comparing models for the planet's transmitted spectrum to recent, multi-wavelength, eclipse-depth measurements (from 0.3 to 1 microns) published by Knutson et al. (2007). A…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
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…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
The behavior of a polyelectrolyte adsorbed on a charged surface of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low ionic strength medium, the transition is first-order…
Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H2O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance…
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…
Synchrotron-radiation angle-resolved and core-level photoemission spectroscopy are used together to investigate the origin of the two-dimensional electron gas on the surface of single crystal CdO (100) films. A reduction in the…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
We examine the reversible adsorption of spherical solutes on a random site surface in which the adsorption sites are uniformly and randomly distributed on a substrate. Each site can be occupied by one solute provided that the nearest…
Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…
Absorption of a photon by an electron moving parallel to a rough surface is studied.In the weak scattering regime we have evaluated the absorption probability of absorption of a single photon. It is shown the absorption probability with…
We consider electron transfer from a redox to an electrode through and adsorbed intermediate. The formalism is developed to cover all regimes of coverage factor, from lone adsorbate to monolayer regime. The randomness in the distribution of…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…