جستجوی مقالات مرتبط با کلیدواژه "نظریه ی تابعیت چگالی" در نشریات گروه "شیمی"

Today, climate change caused by the emission of greenhouse gasses is one of the most important environmental challenges facing humankind. In this work, using density functional theory calculations, the probable reaction mechanisms for the reduction of CO2 by H2 molecule were investigated over a Ni atom incorporated nitrogen-doped graphene. Our results indicated that the Ni atom can be efficiently adsorbed over the monovacancy site in the nitrogen-doped graphene. According to the obtained results, the catalytic activity of the mentioned surface is mainly originated from the strong hybridization between the σ orbital of the hydrogen molecule and 3d orbitals of nickel. The activation energies indicated that for the reduction of CO2, the formation of carboxylate is energetically more favorable than that of the formate intermediate.

Today, air pollution is one of the important environmental problems in most developing countries. In this paper, using density functional theory calculations, the mechanism of NO reduction is investigated over B12N12 and B11N12C nanocages. The proposed pathway for this reaction is as 2NO → N2O + Oads and Oads + N2O → N2 + O2. The results indicate that C-doping increases the surface reactivity of B12N12 nanocage. The activation energies and calculated thermodynamic parameters show that the B11N12C nanocage has a better catalytic activity than B12N12, which could be due to the presence of doped carbon atom in this structure.