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.
Effect of copper doping and thermal annealing on the structural and optical properties of Zn0.5Cd0.5S thin films prepared by chemical spray pyrolysis have been studied. Depositions were done at 250°C on glass substrate. The structural properties and surface morphology of deposited films were studied using X-ray diffraction (XRD) and photomicroscope (PHM) techniques. XRD studies reveal that all films are crystalline tetragonal structure. The film crystallinity are increased with 1% Cu-doping concentration and also increased for the films annealed at 300°C than the other studied cases. The lattice constant 'a' and 'c' varies with doping concentrations from 5.487Å to 5.427Å and 10.871Å to 10.757Å respectively. The grain size attained
... Show MoreIn this paper, we used two monomers, 3,3',4,4'-benzophenone tetracarboxylic dianhydride (BTDA) and m,m'-diaminobenzophenone (m, m’-DABP), to produce polyamide acid and then converted it to polyimide (PI). The effects of phosphoric acid (H3PO4) molarity (1, 2, and 3 M) on the structural, thermal, mechanical, and electrical characteristics of the polyimides/polyaniline (PI/PANI) nanocomposites were studied. Two sharp reflection peaks were developed by the addition of PANI to PI. When 3 M H3PO4 is added, the crystalline sharp peak loses some of its intensity. The complex formation of PI/PANI-H3PO4 was confi
... Show MoreContracting cancer typically induces a state of terror among the individuals who are affected. Exploring how glucose excess, estrogen excess, and anxiety work together to affect the speed at which breast cancer cells multiply and the immune system’s response model is necessary to conceive of ways to stop the spread of cancer. This paper proposes a mathematical model to investigate the impact of psychological panic, glucose excess, and estrogen excess on the interaction of cancer and immunity. The proposed model is precisely described. The focus of the model’s dynamic analysis is to identify the potential equilibrium locations. According to the analysis, it is possible to establish four equilibrium positions. The stability analys
... Show MoreWe wanted to find out how selenium (Se) affects broiler chicken performance, meat physicochemical properties, and selenium deposition in the tissues of broilers. Each of the 96 experimental pens had 30 chickens and included a total of 2,880 one-day-old broilers (Cobb 500 strain). A factorial design of four-by-three (SY + SS) and eight replicates (SY + SS) was used for the 12 experimental treatments, with selenium levels ranging from 0.15 to 0.60 ppm and organic (SY) or inorganic (SS) sources of selenium and their relationship (SY + SS). There were no differences in performance (P > 0.05) across Se levels or sources. 106 g/day of ADFI, 63 g/day of ADG, and 1.6844 kg/kg of FCR were found to be the averaging values for these three parameters:
... Show MoreCdS films were prepared by thermal evaporation technique at thickness 1 µm on glass substrates and these films were doped with indium (3%) by thermal diffusion method. The electrical properties of these have been investigated in the range of diffusion temperature (473-623 K)> Activation energy is increased with diffusion temperature unless at 623 K activation energy had been decreased. Hall effect results have shown that all the films n-type except at 573 and 623 K and with increase diffusion temperature both of concentration and mobility carriers were increased.