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 acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
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
... Show MoreElectronic 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
... Show MoreSignificant advancements in nanoscale material efficiency optimization have made it feasible to substantially adjust the thermoelectric transport characteristics of materials. Motivated by the prediction and enhanced understanding of the behavior of two-dimensional (2D) bilayers (BL) of zirconium diselenide (ZrSe2), hafnium diselenide (HfSe2), molybdenum diselenide (MoSe2), and tungsten diselenide (WSe2), we investigated the thermoelectric transport properties using information generated from experimental measurements to provide inputs to work with the functions of these materials and to determine the
In this study, several ionanofluids (INFs) were prepared in order to study their efficiency as a cooling medium at 25 °C. The two-step technique is used to prepare ionanofluid (INF) by dispersing multi-walled carbon nanotubes (MWCNTs) in two concentrations 0.5 and 1 wt% in ionic liquid (IL). Two types of ionic liquids (ILs) were used: hydrophilic represented by 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM][BF4] and hydrophobic represented by 1-hexyl-3-methylimidazolium hexafluorophosphate [HMIM][PF6]. The thermophysical properties of the prepared INFs including thermal conductivity (TC), density and viscosity were measured experimental
The Dynamic Load Factor (DLF) is defined as the ratio between the maximum dynamic and static responses in terms of stress, strain, deflection, reaction, etc. DLF adopted by different design codes is based on parameters such as bridge span length, traffic load models, and bridge natural frequency. During the last decades, a lot of researches have been made to study the DLF of simply supported bridges due to vehicle loading. On the other hand, fewer works have been reported on continuous bridges especially with skew supports. This paper focuses on the investigation of the DLF for a highly skewed steel I-girder bridge, namely the US13 Bridge in Delaware State, USA. Field testing under various load passes of a weighed load vehicle was u
... Show MoreWe report on using a CO2 (10.6 µm) laser to debond the lithium disilicate veneers. Sixty-four sound human premolar teeth and 64 veneer specimens were used in the study. The zigzag movement via CO2 laser handpiece along with an air-cooled jet to prevent temperature elevation above the necrosis temperature limit (5.5 C°) was applied. The optimal deboning irradiation time was super-fast, at about 5 seconds at 3 Watt CO2 laser power. It is 20 times less than any previously published work for veneers debonding. The enamel beneath the debonded veneers has been assessed by atomic force microscopy (AFM) and shear stress technique as criteria for the easiness of debonding. The
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