相关论文: Stability of Oxygenated Groups on Pristine and Def…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
We investigated the effect of fluorine-terminated diamond surface on the charged state of shallow nitrogen vacancy defect centers (NVs). Fluorination is achieved with CF4 plasma and the surface chemistry is confirmed with x-ray…
Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…
Polycrystalline diamond coatings have been grown on cemented carbide substrates with different aspect ratios by a microwave plasma CVD in methane-hydrogen gas mixtures. To protect the edges of the substrates from non-uniform heating due to…
The p-type surface conductivity of hydrogen-terminated diamond (HD) has opened up new possibilities for the development of diamond-based electronic devices. However, the origin of the persistent photoconductivity (PPC) observed in…
We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface…
The type and distribution of oxygen functional groups in graphene oxide (GO) and reduced graphene oxide (RGO) remain still a subject of great debate. Local analytic techniques are required to access the chemistry of these materials at a…
We present an enhancement of spin properties of the shallow (<5nm) NV centers by using ALD to deposit titanium oxide layer on the diamond surface. With the oxide layer of an appropriate thickness, increases about 2 up to 3.5 times of both…
We show that the orientation of nitrogen-vacancy (NV) defects in diamond can be efficiently controlled through chemical vapor deposition (CVD) growth on a (111)-oriented diamond substrate. More precisely, we demonstrate that spontaneously…
Diamond materials are central to an increasing range of advanced technological demonstrations, from high power electronics, to nano-scale quantum bio-imaging with unprecedented sensitivity. However, the full exploitation of diamond for…
The observed reactivity of MgO with water is in apparent conflict with theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We have performed ab-initio total energy calculations which…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers)…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
The chemical nature of the chemical mechanical polishing of diamond has been examined by adding various redox agents to the alkaline SF1 polishing slurry. Three oxidizing agents namely, hydrogen peroxide, potassium permanganate and ferric…
Prior studies on the effects of surface chemistry of detonation nanodiamonds (DNDs) on Hydrogen Bonds (HBs) of water have not unambiguously distinguished among three broad categories of HBs: water-site HBs (HB$^{(s)}$), water-water HBs in…
Chemical functionalization of diamond surfaces by hydrogen is an important method for controlling the charge state of near-surface fluorescent color centers, an essential process in fabricating devices such as diamond field-effect…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
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…