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Study electron transport coefficients for Ar, O<sub>2</sub> and their mixtures by using EEDF program
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Publication Date
Tue Jul 17 2018
Journal Name
Materials Research Express
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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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

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Publication Date
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

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Publication Date
Fri Apr 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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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

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Publication Date
Wed Jul 05 2017
Journal Name
Chemical Engineering Communications
Microwave-assisted preparation of mesoporous-activated carbon from coconut (<i>Cocos nucifera</i>) leaf by H<sub>3</sub>PO<sub>4</sub>activation for methylene blue adsorption
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Theoretical Estimation of Electronic Flow Rate at Al-TiO<sub>2</sub> Interfaces System
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Abstract<p>The mechanism of the electronic flow rate at Al-TiO<sub>2</sub> interfaces system has been studied using the postulate of electronic quantum theory. The different structural of two materials lead to suggestion the continuum energy level for Al metal and TiO<sub>2</sub> semiconductor. The electronic flow rate at the Al-TiO2 complex has affected by transition energy, coupling strength and contact at the interface of two materials. The flow charge rate at Al-TiO2 is increased by increasing coupling strength and decreasing transition energy.</p>
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Publication Date
Sun Jan 01 2017
Journal Name
Catalysis Science &amp; Technology
Mechanisms governing selective hydrogenation of acetylene over γ-Mo<sub>2</sub>N surfaces
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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.

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
Study of The Effect of Concentration on The Efficiency of The Sensitive N749-TiO<sub>2</sub> Solar Cell
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Abstract<p>In this research, we studied the effect of concentration carriers on the efficiency of the N749-TiO<sub>2</sub> heterogeneous solar cell based on quantum electron transfer theory using a donor-acceptor scenario. The photoelectric properties of the N749-TiO<sub>2</sub> interfaces in dye sensitized solar cells DSSCs are calculated using the J-V curves. For the (CH3)3COH solvent, the N749-TiO<sub>2</sub> heterogeneous solar cell shows that the concentration carrier together with the strength coupling are the main factors affecting the current density, fill factor and efficiency. The current density and current increase as the concentration increases and the </p> ... Show More
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Publication Date
Tue Mar 01 2022
Journal Name
The International Journal Of Nonlinear Analysis And Applications
Improved optimality checkpoint for decision making by using the sub-triangular form
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Decision-making in Operations Research is the main point in various studies in our real-life applications. However, these different studies focus on this topic. One drawback some of their studies are restricted and have not addressed the nature of values in terms of imprecise data (ID). This paper thus deals with two contributions. First, decreasing the total costs by classifying subsets of costs. Second, improving the optimality solution by the Hungarian assignment approach. This newly proposed method is called fuzzy sub-Triangular form (FS-TF) under ID. The results obtained are exquisite as compared with previous methods including, robust ranking technique, arithmetic operations, magnitude ranking method and centroid ranking method. This

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Thermophysical properties of [EMIM][BF<sub>4</sub>] and [HMIM][PF<sub>6</sub>] imidazolium ionic liquids with MWCNTs
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Abstract<p>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][BF<sub>4</sub>] and hydrophobic represented by 1-hexyl-3-methylimidazolium hexafluorophosphate [HMIM][PF<sub>6</sub>]. The thermophysical properties of the prepared INFs including thermal conductivity (TC), density and viscosity were measured experimental</p> ... Show More
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