Related papers: Ethanol chemisorption on core-shell Pt-nanoparticl…
Methanol is a key species in astrochemistry since it is the most abundant organic molecule in the ISM and is thought to be the mother molecule of many complex organic species. Estimating the deuteration of methanol around young protostars…
Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption energy at the center of the islet, and its bonding increases…
Interstellar methanol is considered to be a parent species of larger, more complex organic molecules. A physicochemical simulation of infalling parcels of matter is performed for a low-mass star-forming system to trace the chemical…
Context. The spatial distribution of molecules around starless cores is a powerful tool for studying the physics and chemistry governing the earliest stages of star formation. Aims. Our aim is to study the chemical differentiation in…
We theoretically investigated electron energy loss spectroscopy (EELS) of ultraviolet surface plasmon modes in aluminum nanodisks. Using full-wave simulations, we studied the impact of diameter on the resonant modes of the nanodisks. We…
Atom probe tomography (APT), electron probe microanalysis (EPMA) and nanoindentation were used to characterise the oxygen-rich layer on an in-service jet engine compressor disc, manufactured from the titanium alloy TIMETAL 834. Oxygen…
Adsorption of monovalent and multivalent cat- and anions on a deoxyribose nucleic acid (DNA) molecule from a salt solution is investigated by computer simulation. The ions are modelled as charged hard spheres, the DNA molecule as a point…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on…
Nanofilms of thickness of about two nanometers have been formed at the air-water interface using functionalized castor oil (ICO) with cross-linkable silylated groups. These hybrid films represent excellent candidates for replacing…
Isotopic fractionation is a very powerful tool to follow the evolution of material from one stage to the next in the star-formation process. Pre-stellar cores exhibit some of the highest levels of deuteration because their physical…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
Tho-photon absorption holds potential for many practical applications. We theoretically investigate the onset of this phenomenon in a semiconductor quantum dot -- metallic nanoshell composite subjected to a resonant CW excitation.…
Laser fragmentation of Al nanoparticles in liquid isopropanol is experimentally studied. Nanoparticles are characterized by Transmission Electron Microscopy and measuring disk centrifuge. As the result, the size of Al nanoparticles is…
The interaction between hydrogen molecules and platinum (Pt)-decorated carbon nanotubes (CNTs) with boron (B)-, nitrogen (N)-dopants or sidewall vacancies is discussed from first-principle calculations. The adsorption patterns of hydrogen…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
We report the detailed dynamics of the site selectivity observed in the dissociative electron attachment (DEA) process in ethanol based on the momentum images obtained using the velocity slice imaging technique. The H- dissociation channel…
We have performed first-principles calculations for the mechanic and electric properties of pure Pt nano-contacts and a Pt contact with a single CO molecule adsorbed. For the pure Pt contacts we see a clear difference between point contacts…
Dielectric response in methanol measured in wide pressure and temperature range ($P < 6.0$ GPa; 100 K $<T<$ 360 K) reveals a series of anomalies which can be interpreted as a transformation between several solid phases of methanol including…
An extremely efficient ethanol fuel cell electrode is produced by combining the large surface area of vertically oriented and highly conductive few-layer graphene sheets with electrochemically deposited palladium nanoparticles. The…