Related papers: Understanding oxide surface stability: Theoretical…
With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing the different configurations based on {\alpha}-quartz and cristobalite structures. The single layer graphene can…
Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals.…
The aim of this article is to assess the ability of chemical shift surfaces to provide structural information on conformational distributions of disaccharides in glassy solid state. The validity of the general method leading to a simulation…
The structure of AgCl formed in the course of chlorine adsorption on Ag(111) surface was studied by STM. For the first time atomic resolution STM images of silver chloride were obtained. The silver chloride was detected as small (30-60 A in…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
The relationship between the work function (Phi) and the surface stability of compounds is, to our knowledge, unknown, but very important for applications such as organic light-emitting diodes. This relation is studied using…
Luminescent multifunctional nanomaterials are important because of their potential impact on the development of key technologies such as smart luminescent sensors and solid-state lightings. To be technologically viable, the luminescent…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that…
We present the first ab initio molecular dynamics study of collisions between metal-oxide clusters and surfaces. The resulting trajectories reveal that the internal degrees of freedom of the cluster play a defining role in collision…
We studied the electronic structure of SmB6 employing density functional theory (DFT) using different exchange potentials, spin-orbit coupling (SOC) and electron correlation (U = correlation strength). All the calculations carried out in…
12\% (wt.) silver containing catalysts were prepared by aqueous ion-exchange of Ag$^+$ against Na$^+$ in NaA zeolite. Hydrogen reduction leads to the formation of silver clusters. The results of X-ray absorption spectroscopy experiments at…
Perovskite oxides are attractive for reactions in photo/electrocatalytic schemes, and extrinsic doping is a common strategy for tuning their properties. It is widely known that extrinsic dopants impact the structure and stability of…
The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…