Role of transition metals in a charge transfer mechanism and oxygen removal in Li1.17Ni0.17Mn0.5Co0.17O2: experimental and first-principles analysis

2018 ◽  
Vol 20 (29) ◽  
pp. 19606-19613 ◽  
Author(s):  
Tanmay Sarkar ◽  
Kunkanadu R. Prakasha ◽  
Mridula Dixit Bharadwaj ◽  
Annigere S. Prakash
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Transfer Mechanism ◽  
Oxygen Binding ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Charge Transfer Mechanism ◽  
A Charge

First principles calculations based on density functional theory were performed to understand the charge transfer mechanism and oxygen binding energy in Li1.17Ni0.17Mn0.5Co0.17O2.

Electronic Structure and Hydrogen Desorption in NaAlH4

2004 ◽  
Vol 837 ◽  
Author(s):  
S. Li ◽  
P. Jena ◽  
C. M. Araujo ◽  
R. Ahuja
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Metal Hydrides ◽  
Hydrogen Desorption ◽  
Light Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Design And Synthesis

ABSTRACTFirst principles calculations based on gradient corrected density functional theory are carried out to understand the electronic structure and mechanisms responsible for desorption of hydrogen from Ti doped and vacancy containing sodium-alanate (NaAlH4). The energy necessary to remove a hydrogen atom from Ti doped NaAlH4 is significantly smaller than that from pristine NaAlH4 irrespective of whether Ti substitutes the Na or the Al site. However, the presence of Na and Al vacancies is shown to play an even more important role: The removal of hydrogen associated with both Na and Al vacancies is found to be exothermic. It is suggested that this role of vacancies can be exploited in the design and synthesis of complex light metal hydrides suitable for hydrogen storage.

Phase transformation, ionic diffusion, and charge transfer mechanisms of KVOPO4 in potassium ion batteries: first-principles calculations

2018 ◽  
Vol 6 (33) ◽  
pp. 16228-16234 ◽  
Author(s):  
Ruqian Lian ◽  
Dashuai Wang ◽  
Xing Ming ◽  
Rongyu Zhang ◽  
Yingjin Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phase Transformation ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Potassium Ion ◽  
Ionic Diffusion ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Transfer Mechanisms

First-principles calculations based on density functional theory were performed to investigate the electrochemical properties of K1−xVOPO4 in potassium-ion batteries (KIBs).

A Density Functional Theory Study of the Catalytic role of Ti atoms in Reversible Hydrogen Storage in the Complex Metal Hydride, NaAlH4

2005 ◽  
Vol 884 ◽  
Author(s):  
Santanu Chaudhuri ◽  
James T Muckerman
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalytic Role ◽  
Present Part

AbstractPresence of ∼2-4 % Ti is critical for reversible hydrogenation/rehydrogenation in NaAlH4. We have investigated the probable catalytic role of Ti in this complex multi-step process. The present part of our study concentrates on the rehydrogenation reaction, i.e., the reverse reaction that forms NaAlH4 from its constituent binary hydrides. First principles calculations using density functional theory (DFT) show that a particular arrangement of Ti atoms on the surface of Al metal promotes the chemisorption of molecular hydrogen. We also present comparisons with existing experimental data (EXAFS and TEM) to support the existence of such an arrangement on the surface.

Core properties and the role of screw dislocations in the bulk n-type conductivity in InN

2019 ◽  
Vol 21 (28) ◽  
pp. 15767-15778
Author(s):  
Imad Belabbas ◽  
Laurent Pizzagalli ◽  
Joseph Kioseoglou ◽  
Jun Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Indium Nitride ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Screw Dislocations ◽  
Type Conductivity

First principles calculations, based on density functional theory, have been carried out to investigate the role of screw dislocations in the bulk n-type conductivity which is usually observed in indium nitride.

Stable ferromagnetic state in Si-doped AlN with cation vacancies: Ab-initio study

2016 ◽  
Vol 05 (03) ◽  
pp. 1650017
Author(s):  
Sandhya Chintalapati ◽  
Yuan Ping Feng
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Ferromagnetic State ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Si Doped

The magnetic property of Si-doped AlN with Al-vacancy is studied using first principles calculations based on spin polarized density functional theory. The Si dopant alone does not introduce the magnetic moment in AlN. However, the doping of Si in AlN reduces the formation energy caused by Al-vacancy, and stabilizes the spin polarized state. The magnetic moments are mainly localized on N atoms surrounding the defect. The strong ferromagnetic state is obtained in AlN due to the combined role of Al-vacancy and Si-dopant.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

A charge transfer mechanism for the colour of rose quartz

1978 ◽  
Vol 46 (2) ◽  
pp. K135-K140 ◽  
Author(s):  
G. Smith ◽  
E. R. Vance ◽  
Z. Hasan ◽  
A. Edgar ◽  
W. A. Runciman
Keyword(s):  
Charge Transfer ◽  
Transfer Mechanism ◽  
Charge Transfer Mechanism ◽  
A Charge

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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