scholarly journals Electronic Properties of Ethylene Glycol and Styrene Glycol: DFT Calculation

2021 ◽  
Vol 9 (8) ◽  
pp. 3040-3045
Author(s):  
Mahnaz Fatima
Keyword(s):  
Density Functional Theory ◽  
Ethylene Glycol ◽  
Charge Density ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Density Of State ◽  
Functional Theory ◽  
Computational Program ◽  
State Charge

Abstract: In this paper we worked on a theoretical study of Ethylene glycol and styrene glycol Which is based on density functional theory, implement in computational program SIESTA with use of general gradient approximation (GGA) of Perdew, Burke and Emzerhof (PBE) scheme for an account of exchange co-relation effect to obtain density of state , projected density of state and charge density. Keywords: Density functional theory, SIESTA, Density of state .Projected density of state ,charge density .

scholarly journals Theoretical Study of As2O3 Adsorption Mechanisms on CaO surface

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 677 ◽  
Author(s):  
Yaming Fan ◽  
Qiyu Weng ◽  
Yuqun Zhuo ◽  
Songtao Dong ◽  
Pengbo Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Fossil Fuel ◽  
Theoretical Study ◽  
Fossil Fuel Combustion ◽  
Functional Theory ◽  
Adsorption Mechanisms ◽  
Hazardous Trace Elements ◽  
Related Reaction

Emission of hazardous trace elements, especially arsenic from fossil fuel combustion, have become a major concern. Under an oxidizing atmosphere, most of the arsenic converts to gaseous As2O3. CaO has been proven effective in capturing As2O3. In this study, the mechanisms of As2O3 adsorption on CaO surface under O2 atmosphere were investigated by density functional theory (DFT) calculation. Stable physisorption and chemisorption structures and related reaction paths are determined; arsenite (AsO33−) is proven to be the form of adsorption products. Under the O2 atmosphere, the adsorption product is arsenate (AsO43−), while tricalcium orthoarsenate (Ca3As2O8) and dicalcium pyroarsenate (Ca2As2O7) are formed according to different adsorption structures.

Catalytic performance of Pdn (n = 1, 2, 3, 4 and 6) clusters supported on TiO2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study

2020 ◽  
Vol 22 (8) ◽  
pp. 4549-4560 ◽  
Author(s):  
Lixia Ling ◽  
Yueting Cao ◽  
Min Han ◽  
Ping Liu ◽  
Riguang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Dimethyl Oxalate

The formation of dimethyl oxalate (DMO) via CO catalytic coupling on a series of catalysts including Pdn (n = 1, 2, 3, 4 and 6) clusters loaded on TiO2-V has been explored by density functional theory (DFT) calculation.

scholarly journals The Electronic Properties of the Graphene and Carbon Nanotubes: Ab Initio Density Functional Theory Investigation

2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
Erkan Tetik ◽  
Faruk Karadağ ◽  
Muharrem Karaaslan ◽  
İbrahim Çömez
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Charge Density ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Contour Lines ◽  
Structural And Electronic Properties

We examined the graphene and carbon nanotubes in 5 groups according to their structural and electronic properties by using ab initio density functional theory: zigzag (metallic and semiconducting), chiral (metallic and semiconducting), and armchair (metallic). We studied the structural and electronic properties of the 3D supercell graphene and isolated SWCNTs. So, we reported comprehensively the graphene and SWCNTs that consist of zigzag (6, 0) and (7, 0), chiral (6, 2) and (6, 3), and armchair (7, 7). We obtained the energy band graphics, band gaps, charge density, and density of state for these structures. We compared the band structure and density of state of graphene and SWCNTs and examined the effect of rolling for nanotubes. Finally, we investigated the charge density that consists of the 2D contour lines and 3D surface in the XY plane.

scholarly journals Synthesis, Characterisation, and Density Functional Theory Study of Encapsulated Bioactive Components of Ginger

2021 ◽  
Vol 29 (4) ◽  
Author(s):  
Triati Dewi Kencana Wungu ◽  
Damar Rastri Adhika ◽  
Meqorry Yusfi ◽  
Atsarina Larasati Anindya ◽  
Eduardus Bimo Aksono ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Particle Size ◽  
Density Functional ◽  
Dft Calculation ◽  
Cell Uptake ◽  
Density Functional Theory Study ◽  
Density Of State ◽  
Bioactive Components ◽  
Functional Theory ◽  
Transmission Electron

In this paper, we encapsulated ginger bioactive components in maltodextrin nanocapsules. Ginger nanocapsules were characterised using Transmission Electron Microscope (TEM) and Particle Size Analyser (PSA). The results show that the nanoparticles have a generally globular shape with particle size under 200 nm. In addition, the simulation of gingerol and dextran, as a representative for maltodextrin, was also investigated using Density Functional Theory (DFT) calculation. From the DFT calculation, gingerol exhibited a physisorption interaction with dextran by forming hydrogen bonds. Furthermore, the density of state analysis shows that the gingerol-dextran system has a conductive-like behaviour that promotes the nanocapsules’ cell uptake.

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

scholarly journals Density functional theory study of electronic properties of Bi2Se3 and Bi2Te3

2017 ◽  
Vol 12 (3) ◽  
Author(s):  
Abdullahi Lawal ◽  
Amiruddin Shaari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Topological Insulators ◽  
Van Der Waals Interactions ◽  
Partial Density ◽  
Total Density ◽  
Density Of State ◽  
Generalized Gradient ◽  
Linear Dispersion ◽  
Functional Theory

Topological insulators are layered materials via van der Waals interactions with hexagonal unit cell similar to that of graphene. The exciting features of Bi2Se3 and Bi2Te3 topological insulators their zero band gap surface states exhibiting linear dispersion at the Fermi energy. We present here first principles study pertaining to electronics properties of Bi2Se3 and Bi2Te3 compound with and without spin-orbit interaction using density functional theory (DFT). Total density of state (DOS), partial density of state (PDOS) and band structure where determined by Quantum-Espresso simulation package which uses plane wave basis and pseudopotential for the core electrons, while treating exchange-correlation potential with generalized gradient approximation (GGA). From our computations, the obtained results were found to be consistent with the available experimental results. 

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