We demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C₂H₂ in comparison to C₂H₄.

The performance of H2S sensor based on poly methyl methacrylate (PMMA)-CdS nanocomposite fabricated by spray pyrolysis technique has been reported. XRD pattern diffraction peaks of nano CdS has been indexed to the hexagonally wurtzite structured The nanocomposite exhibits semiconducting behavior with optical energy gap of4.06eV.SEM morphology appears almost tubes like with CdS/PMMA network. That means the addition of CdS to polymer increases the roughness in the film and provides high surface to volume ratio, which helps gas molecule to adsorb on these tubes. The resistance of PMMA-CdS nanocomposite showed a considerable change when exposed to H2S gas. Fast response time to detect H2S gas was achieved by using PMMA-CdS thin film sensor. The

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

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

Quantum dots of CdSe, CdS and ZnS QDs were prepared by chemical reaction and used to fabricate organic quantum dot hybrid junction device. QD-LEDs were fabricated using layers of ITO/TPD: PMMA/CdSe/Alq₃, ITO/TPD: PMMA/CdS/Alq₃ and ITO/TPD: PMMA/ZnS/Alq₃ devices which prepared by phase segregation method. The hybrid white light emitting devices consists, of three-layers deposited successively on the ITO glass substrate; the first layer was of N, N’-bis (3-methylphenyl)-N, N’-bis (phenyl) benzidine (TPD) polymer mixed with polymethyl methacrylate (PMMA) polymers. The second layer was QDs while the third layer was tris (8-hydroxyquinoline) aluminium (Alq₃