Related papers: CO oxidation at Pd(100): A first-principles constr…
Using a lattice-gas model with pairwise interactions, we study the ordered structures, coverage dependence of the heat of adsorption, and other experimentally observable behavior of adsorbed CO overlayers on Pd(100) single crystal surfaces.…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
The scope of this article is to review the state-of-the-art in the field of confined electron systems generated at the bare surfaces of transition metal oxides (TMOs). This scientific field is a prime example of a domain where…
We report the results of an x-ray scattering study that reveals oxidation kinetics and formation of a previously unreported crystalline phase of SnO at the liquid-vapour interface of Sn. Our experiments reveal that the pure liquid Sn…
First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…
Cold spray (CS) has emerged as an important additive manufacturing technology over the past decade. This study investigates the effect of oxide layers on the CS process, focusing on the deformation behavior of copper (Cu) and iron (Fe)…
The structure of thin terminated Bi(1 1 1) films of approximately 1 nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…
Two-dimensional manganese oxide layers have been grown on Pd(100) and have been characterized by scanning tunnelling microscopy (STM), low-energy electron diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). The complex surface…
Vanadium dioxide undergoes a metal-insulator transition (MIT) from an insulating (monoclinic) to a metallic (tetragonal) phase close to room temperature, which makes it a promising functional material for many applications, e.g. as chemical…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
The oxygen stoichiometry has a large influence on the physical and chemical properties of complex oxides. Most of the functionality in e.g. catalysis and electrochemistry depends in particular on control of the oxygen stoichiometry. In…
The surface of a Cr2O3 (0001) film epitaxially grown on Cr undergoes an unusual reentrant sequence of structural phase transitions. In order to understand the underlying microscopic mechanisms, the structural and magnetic properties of the…
Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Phase-field simulation (PFS) have revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on solution of a (set) of Ginzburg-Landau equations for a…