Related papers: Density functional theory study of Fe(II) adsorpti…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
We use density-functional theory to describe the initial stages of Fe film growth on GaAs(001), focusing on the interplay between chemistry and magnetism at the interface. Four features appear to be generic: (1) At submonolayer coverages, a…
Iron-based high temperature superconductivity develops when the `parent' antiferromagnetic/orthorhombic phase is suppressed, typically by introduction of dopant atoms. But their impact on atomic-scale electronic structure, while in theory…
Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
This study investigates the photocatalytic nitrogen fixation on a cation-doped surface (Bi$_{x}$M$_{y}$)$_2$MoO$_6$ where (M = Fe, La, Yb) in both the orthorhombic and monoclinic configurations using a density functional theory (DFT)…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…
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…
Using state-of-the-art ab initio interaction-induced dipole and potential-energy surfaces for hydrogen-helium (H2-He) pairs, we compute the rototranslational collision-induced absorption coefficient at 40-400 K for frequencies covering…
The electro-osmotic flow (EOF) in a neutral system consisting of an aqueous NaCl solution confined in a nanochannel with two parallel Molybdenum disulfide ($\textrm{MoS}_{\textrm{2}}$) walls and in the presence of an external electric field…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
Kinetics of molecular oxygen / Au (001) surface interaction has been studied at high temperature and near atmospheric pressures of O2 gas with in situ x-ray scattering measurements. We find that the hexagonal reconstruction (hex) of Au…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
In this report we present a theoretical investigation of the potential-energy diagram for water formation from adsorbed O and H species on Rh(111) and Pt(111) surfaces. The study is based on accurate first-principles calculations applying…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…