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The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Iron oxide-based nanostructures receive significant attention as an efficient adsorbent for organic dyes removal. The removal properties have strong dependency on the stoichiometry, phases, reactive edges, defect states etc present in the…
We present a comprehensive study of the adsorption behavior of iron phthalocyanine on the low-index crystal faces of silver. By combining measurements of the reciprocal space by means of photoelectron momentum mapping and low energy…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
It has been recently reported that graphene is able to significantly reduce the friction coefficient of steel-on-steel sliding contacts. The microscopic origin of this behavior has been attributed to the mechanical action of load carrying…
Adsorption of ammonia at NH3/NH2/H covered GaN(0001) surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH3/NH2/H covered GaN(0001) surface was divided into zones differently pinned…
Edge effect is one of the detrimental factors preventing superlubricity in laminar solid lubricants. Separating the friction contribution from the edge atom and inner atom is of paramount importance for rational design of ultralow friction…
Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
This paper examines friction as a function of the sliding velocity and applied normal load from air to UHV in a scanning force microscope (SFM) experiment in which a sharp silicon tip slides against a flat Si(100) sample. Under ambient…
The issue of ice accumulation at low-temperature circumstances causes multiple problems and serious damages in many civil infrastructures which substantially influence human daily life. However, despite the significant consideration in…
Molecular dynamics simulations are used to study contact between a rigid, nonadhesive, spherical tip with radius of order 30nm and a flat elastic substrate covered with a fluid monolayer of adsorbed chain molecules. Previous studies of bare…
A method of modifying the roughness of soda-lime glass spheres is presented, with the purpose of tuning inter-particle friction. The effect of chemical etching on the surface topography and the bulk frictional properties of grains is…
Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…
Motivated by experimentally observed biocompatibility enhancement of nanoengineered cubic zirconia ZrO2 coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one of known…
In situ Electro-Chemical Scanning Tunneling Microscopy (ECSTM) and Electron Back-Scatter Diffraction analysis of the same local microstructural region were combined to study the relationships between grain boundary (GB) type and structure…
This article briefly reviews the significance nano-lubricants and assesses their effectiveness to provide the most promising approaches to reduce the friction and anti-wear/scuffing over the boundary regime. The main purpose of this review…
Amorphous grain boundary complexions have been shown to increase the plasticity of nanocrystalline alloys as compared to ordered grain boundaries. Here, the effect of an important structural descriptor, amorphous complexion thickness, on…
The widespread application of metal additive manufacturing (AM) is limited by the ability to control the complex interactions between the energy source and the feedstock material. Here we develop a generalizable process to introduce…
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…
This article presents the effect of the presence of solid contaminants, in engine lubricating oil, on the tribological parameters, which impact negatively on the performance of the engine and increase fuel consumption. This study revealed…