A theoretical analysis of the mechanism of dimethyl carbonate (DMC) synthesis via oxidative carbonylation of methanol on Cu-exchanged Y zeolite, Cu-Y, was explored using density functional theory. These calculations show that methanol adsorbs in the presence of oxygen to form coadsorbed methoxide and hydroxide species and dimethoxide species on extraframework Cu+ cations. DMC can form by CO add...

Plasma processing is demonstrated as a generic technology to fabricate, roughen, control the wetting properties, create well controlled passive hydrophobic valves, and finally also control the protein adsorption in polymeric microfluidic channels. Lithography and deep anisotropic O2 plasma etching directly on polymeric substrates were utilized to pattern microchannels, at conditions where very ...

Volatile organic compound (VOC) emissions can cause serious risk to human health and the environment. In this work, we used Monte Carlo simulations to assess the performance of industrially important zeolites for the adsorption-based removal of a number of common air pollutants, particularly small saturated and unsaturated hydrocarbons: propane, butane, propene, and 1-butene. We focused on the ...

Purpose – We investigated the interaction of O and O2 on monolayer Niobium Diselenide (NbSe2) to provide theoretical predictions about electronic properties complexes using First principles calculations in Quantum Espresso 6.7. As known, considering impurities pristine nanomaterials like NbSe2 is very important as it can alter some its properties. Method In this paper, we performed topological ...

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely subsurface oxygen, and structures involving both on-surface and subsurface oxygen, as well as oxidelike structures at the Ag~111! surface have been studied for a wide range of coverages and adsorption sites using density-functional theory. Adsorption on the su...

Available values for the molecular polarizability and the dipole moment and the computed adsorption energies to single walled carbon nanotubes (SWCNTs) for a couple of polar (NH3 and CO) and several non-polar (He, Ar, N2 and O2) gases are used to help establish a correlation between the adsorbed gas-induced changes in the dielectric constant of the SWCNTs (the sensing material) and the resultin...

Catalytic conversion of NO in the presence of H2 and O2 has been studied on Pd(111) surfaces, by using molecular beam instrument with mass spectrometry detection, as a function of temperature and reactants composition. N2 and H2O are the major products observed along with NH3 and N2O minor products under all conditions studied. Particular attention has been paid to the influence of O2 addition ...

Single atom catalysts (SACs) are highly desirable for the effort to maximize the efficiency of metal atom use. However, the synthesis of SACs is a major challenge that largely depends on finding an appropriate supporting substrate to achieve a well-defined and highly dispersed single atom. This work demonstrates that, based on the density functional theory (DFT) calculation, graphyne is a good ...

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...

We fabricate monolayer MoS2 field effect transistors and study their electric characteristics from 10^-6 Torr to atmospheric air pressure. show that the threshold voltage of transistor increases with growing Hence, we propose device as an pressure sensor, showing it is particularly suitable a low power consumption vacuum gauge. The functions on pressure-dependent O2, N2 H2O molecule adsorption ...