Related papers: CO oxidation at Pd(100): A first-principles constr…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
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…
The aim of the present work is to introduce a thermodynamic model to describe the growth of an oxide layer on a metallic substrate. More precisely, this paper offers a study of oxygen dissolution into a solid, and its consequences on the…
Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru(0001) is different and somewhat anomalous compared to that over other transition metal surfaces and, in particular,…
The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO3 appears as a very interesting system as it was theoretically proposed that its (001)…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
The structure of CO adsorbates on the Rh(110) surface is studied at full coverage using first-principles techniques. The relative energies of different adsorbate geometries are determined by means of accurate structure optimizations. In…
The formation of highly reactive oxygen species (ROS) on metal oxide surfaces have attracted considerable interest due to their diverse applications. In this work, we have performed densi-ty-functional theory calculations to investigate the…
Nanocrystalline materials are well known for their beneficial mechanical and physical properties. However, it is of utmost importance to stabilize the microstructure at elevated temperatures to broaden the window of application e.g. by…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
In materials that are exposed to thermodynamic potential gradients, i.e., gradients of chemical potentials, electrical potential, temperature, or pressure, transport processes of the mobile components occur. These transport processes and…
Using an interface displacement model derived from a microscopic density functional theory we investigate thin liquidlike wetting layers adsorbed on flat substrates with an embedded chemical heterogeneity forming a stripe. For a wide range…
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient…
The oxidation of the Ni(111) surface is studied experimentally with low energy electron microscopy and theoretically by calculating the electron reflectivity for realistic models of the NiO/Ni(111) surface with an ab-initio scattering…
The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function of CO coverage,…
Rough surfaces submerged in a liquid can remain almost dry if the liquid does not fully wet the roughness and gases are sustained in roughness grooves. Such partially dry surfaces can help reduce drag or enhance boiling. Gases sustained in…
As symbolized by the Nobel Prize in Physics 2016, "topology" has been recognized as an essential standpoint to understand and control the physics of condensed matter. This concept may be spreading even into application areas such as novel…
The formation of a novel surface reconstruction upon Co deposition on freshly cleaved Ge(111)2x1 surfaces is studied by means of scanning tunneling microscopy (STM) at low temperature. The deposited Co atoms are immobile at substrate…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…