This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

Graphite nanoparticles were successfully synthesized using mixture of H2O2/NH4OH with three steps of oxidation. The process of oxidations were analysis by XRD and optics microscopic images which shows clear change in particle size of graphite after every steps of oxidation. The method depend on treatments the graphite with H2O2 in two steps than complete the last steps by reacting with H2O2/NH4OH with equal quantities. The process did not reduces the several sheets for graphite but dispersion the aggregates of multi-sheets carbon when removed the Van Der Waals forces through the oxidation process.

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

In this paper, split-plate airlift electrochemical reactor as an apparatus with new configuration for wastewater treatment was provided. Two aluminum plates were fixed inside the reactor and present two functions; first it works as split plates for internal loop generation of the airlift system (the zone between the two plates acts as riser while the other two zones act as downcomer) and second it works as two electrodes for electrocoagulation process. Simulated wastewater contaminated with zinc ions was used to test the performance of this apparatus for zinc removal by studying the effect of different experimental variables such as initial concentration of zinc (50-800 ppm), electrical current density (2.67-21.4 mA/cm²), init

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