At the present theoretical study, DFT calculations were performed for elucidating thereaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped gra...

where Ea is an activation energy, R is the gas constant, and A is a constant. This equation means that the reaction rate becomes larger as the temperature becomes higher. By the way, for promoting the reaction, it is necessary to transfer the translation energy efficiently to the reaction field. One report says that the deviation of calculated results from experimental results becomes greater a...

The free-energy profile of a reaction can be estimated in a molecular-dynamics approach by imposing a mechanical constraint along a reaction coordinate (RC). Many recent studies have shown that the temperature can greatly influence the path followed by the reactants. Here, we propose a practical way to construct the minimum-energy path directly on the free-energy surface at a given temperature....

Abstract: In this paper solid state reduction of high carbon ferrochromium-chromite composite pellets in the temperature range of 900-1350°C was investigated. A two stage reduction mechanism is proposed. The first stage is likely to be controlled by the chemical reaction with activation energy of 127.2kJ/mol. In the second stage, solid state diffusion of carbon through the reaction product ...

the therrmodynamic parameters and equilibrium constant of displacement of dimethy sulfide by 3-carboaldehyde pyridine as n-donor ligand in cis-[pt(4-mec6h4)2(sme2)2] complex have been measured using uv vis spectroscopy in acetone, dichloromethane and benzene at various temperatures (t=15-20 °c) and compared with previous my reported about similar reaction. δho (kj.mol-1) of the mentioned reacti...

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

Abstract: Reduction of the Titanium dioxide, TiO2, by methane was investigated in this work. The thermodynamic of reaction was examined and found favorable. The reaction of titanium dioxide with methane was carried out in the temperature range 1150°C to 1450°C at atmospheric pressure with industrial high porosity pellets prepared from titanium dioxide powder. The evolved gas analyzing method wa...