DFT calculations of the synergistic effect of λ-MnO2/graphene composites for electrochemical adsorption of lithium ions

2019 ◽  
Vol 21 (15) ◽  
pp. 8133-8140 ◽  
Author(s):  
Huixin Zhang ◽  
Xiao Du ◽  
Shengqi Ding ◽  
Qiang Wang ◽  
Lutong Chang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Synergistic Effect ◽  
Dft Calculations ◽  
Density Functional ◽  
Lithium Ions ◽  
Functional Theory ◽  
Electrochemical Adsorption

Density functional theory (DFT) was used to calculate the geometric and electronic structure of λ-MnO2 and λ-MnO2/graphene composites.

scholarly journals Electron Self-trapping in Ge2 Se3 and its Role in Ag and Sn Incorporation

2012 ◽  
Vol 1431 ◽  
Author(s):  
Arthur H. Edwards ◽  
Kristy A. Campell ◽  
Andrew C. Pineda
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Fermi Level ◽  
Density Functional ◽  
Functional Theory ◽  
Periodic Model ◽  
Self Trapping ◽  
Formation Energies

ABSTRACTWe present a set of density functional theory (DFT) calculations on the electronic structure of Ag and Sn in Ge2 Se3 in a periodic model. We show that electron self-trapping is a persistent feature in the presence of many defects. Ag and Sn autoionize upon entering Ge2 Se3 becoming Ag+ and Sn2+ , respectively, and the freed electrons self trap at the lowest energy site. Both Ag and Sn can substitute for Ge, and we present formation energies as a function of Fermi level that show that Sn can substantially alter the incorporation of Ag into the Ge2Se3 network.

X-Ray structures, Mössbauer hyperfine parameters, and molecular orbital descriptions of the phthalocyaninato iron(II) azole complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 894-903
Author(s):  
Dustin E. Nevonen ◽  
Laura S. Ferch ◽  
Victor Y. Chernii ◽  
David E. Herbert ◽  
Johan van Lierop ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Hyperfine Parameters ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography

The electronic structures of a set of PcFe(azole)2 complexes (azole = imidazole, [Formula: see text]-methylimidazole, pyrazole, isoxazole, thiazole, 1,2,4-triazole, 3-amino-1,2,4,-triazole, and 5-amino-1,2,3,4-tetrazole) were examined by Mössbauer spectroscopy and Density Functional Theory (DFT) calculations. In addition, the geometric distortions in these compounds were elucidated by X-ray crystallography for imidazole, pyrazole, and thiazole-containing compounds. Predicted by DFT calculations, Mössbauer hyperfine parameters for all compounds are in reasonable agreement with experimental results, and the influence of the [Formula: see text]-donor and [Formula: see text]-acceptor properties of the axial azoles on the electronic structure of the PcFe(azole)2 complexes is demonstrated by comparison with the reference PcFePy2 compound.

scholarly journals A study on the synthesis, longitudinal optical phonon–plasmon coupling and electronic structure of Al doped ZnS nanorods

RSC Advances ◽  
2017 ◽  
Vol 7 (20) ◽  
pp. 12382-12390 ◽  
Author(s):  
U. P. Gawai ◽  
U. P. Deshpande ◽  
B. N. Dole
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Longitudinal Optical ◽  
Plasmon Coupling ◽  
Longitudinal Optical Phonon ◽  
Functional Theory ◽  
Structural And Electronic Properties

First principles density functional theory (DFT) calculations were employed to study the structural and electronic properties of pure and Al doped ZnS nanorods.

Experimental and theoretical studies of plasma resonance and the electronic structure of binary skutterudites

2005 ◽  
Vol 886 ◽  
Author(s):  
Øystein Prytz ◽  
Ole M. Løvvik ◽  
Johan Taftø
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Density Functional ◽  
Drude Model ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Potential Applications ◽  
Electron Energy Loss ◽  
Experimental And Theoretical Studies

ABSTRACTWe determine the plasmon energies of the skutterudites CoP3, CoAs3 and CoSb3 by electron energy loss spectroscopy, and compare with calculated values from the Drude model and density functional theory (DFT). For these compounds, whose doped versions have potential applications as thermoelectric materials, there is a relatively large discrepancy between experiment and theory based on the Drude model as well as the DFT-calculations. We also study the transitions from occupied to unoccupied states near the Fermi-level that show up at energies lower than the plasmon energies. The features observed are in general agreement with the DFT-calculations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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