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Nitric oxide is an open-shell molecule abundantly detected in the interstellar medium. A precise modeling of its radiative and collisional processes opens the path to a precise estimate of its abundance. We present here the first rate…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Mechanical exfoliation of a graphite surface with an adhesive nanoasperity is studied under different temperatures ranging from 298 K to 2 K using classical molecular dynamics. Two types of the interlayer interaction are investigated. For a…
Accurately modeling gas-surface collision dynamics presents a great challenge for theory, especially in the low energy (or temperature) regime where quantum effects are important. Here, a path integral based non-equilibrium ring polymer…
A disorder-order transition from amorphous carbon (aC) to layered amorphous graphene (LAG) has been predicted using ab-initio methods. Amorphous carbon at densities close to the graphitic density show a strong proclivity to layer in NVT…
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…
We present a detailed atomistic picture of the oxidation mechanism of Co nanoparticles and its impact on magnetism by experimentally following the evolution of the structure, chemical composition, and magnetism of individual, gas-phase…
In this study, the dynamic oxidation state changes of pure Pt and 50at% PtPd alloy catalysts were investigated during a temperature ramp from 80 to 450 C under a reactive gas mixture of 500 ppm NO and 3 % Oxygen in Nitrogen atmosphere.…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
We develop a simple chemical method to obtain bulk quantities of N-doped, reduced graphene oxide (GO) sheets through thermal annealing of GO in ammonia. X-ray photoelectron spectroscopy (XPS) study of GO sheets annealed at various reaction…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
The difficult intercalation of sodium (Na) into graphite is studied by systematic and long-time investigations (of up to 2 years) using highly oriented pyrolytic graphite (HOPG). By studying chemical insertion of solid, liquid and gaseous…
The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics…
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)…