Related papers: Ag-Cu alloy surfaces in an oxidizing environment: …
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…
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…
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction and stability of oxygen species at the Ag(111)…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
Copper-silver (CuAg) alloys are increasingly explored for applications in high-performance electrical and electronic systems, owing to their unique combination of high electrical and thermal conductivity and enhanced mechanical strength.…
In the present work surface roughness of copper samples after mechanical surface preparation processes (polishing, grinding, sand-blasting) and after exposure in non-oxidizing (high purity argon) and oxidizing (air) conditions at 700 and…
Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Understanding CO electro-oxidation is crucial towards designing catalysts for electrochemically oxidizing complex organic molecules. Earth-abundant Copper (Cu) has recently been demonstrated to exhibit high alkaline CO electro-oxidation…
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…
We perform a joint experimental-theoretical study of the electrochemical oxidation of CO on copper (Cu) under alkaline conditions. Using cyclic voltammetry on Cu single crystal surfaces, we demonstrate that both Cu terraces and steps show…
We studied the surface properties of Ga-Cu based liquid metal alloys, a promising material system for supported catalytically active liquid metal solutions (SCALMS). The impact of Cu dilution in the (liquid) Ga matrix is in-detail…
Dissociation of CO$_2$ on copper surfaces, a model system for understanding the elementary steps in catalytic conversion of CO$_2$ to methanol has been extensively studied in the past. It is thought to be reasonably well-understood from…
Multi-component alloys offer broad tunability for addressing challenges in materials science, but their vast configurational space makes their surface chemistry highly sensitive to operating conditions, for example through adsorption and…
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…
Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices.…
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…