Nano γ-Al₂O₃ support was prepared by co-precipitation method by using different calcination temperatures (550, 600, and 750) ^oC. Then nano NiMo/γ-Al₂O₃ catalyst was prepared by impregnation method were nickel carbonate (source of Ni) and ammonium paramolybdate (source of Mo) on the best prepared nano γ-Al₂O₃ support at calcination temperature 550 ^oC. Make the characterizations for prepared nano γ-Al₂O₃ support at different temperatures and for nano NiMo/γ-Al₂O₃ catalyst like X-ray diffraction, X-ray fluorescent, AFM, SEM, BET surface area, and pore volume.

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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C₂₄, reduced graphene oxide (rGO) C₂₄O₅and interaction between C₂₄O₅and NO₂gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0