Electrical and lithium ion dynamics in Li2IrO3 from density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (80) ◽  
pp. 42462-42466 ◽  
Author(s):  
Yongchang Chen ◽  
Miao Huo ◽  
Lijuan Song ◽  
Zhaolin Sun
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Three Dimensional ◽  
Lithium Ion ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dimensional Network ◽  
Related Point

A three-dimensional network for the transport of Li-related point defects in layered Li2IrO3 based on first-principles calculations

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.

Surface Stability of NiTi Alloy: A Density-Functional Theory Study

2016 ◽  
Vol 850 ◽  
pp. 259-265
Author(s):  
Yong Cheng Li ◽  
Fu He Wang ◽  
Jia Xiang Shang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Entire Range ◽  
Density Functional ◽  
Chemical Potential ◽  
Niti Alloy ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Surface Stability

The low-index (001), (111) and (110) surfaces of austenitic NiTi were investigated by the use of first principles calculations. The calculated results showed that the non-polar NiTi (110) surface was the most stable under most of the Ti chemical potential. The polar Ni terminated NiTi (001) surface was the most stable under Ni-rich conditions. The Ni-terminated surfaces were more stable than their corresponding Ti-terminated surfaces in the entire range of Ti chemical potential. The surface interlayer relaxations of the Ni-terminated surfaces were much larger than those of the corresponding Ti-terminated surfaces. The Ti atoms in the surface layer of the non-polar NiTi (110) surface were more outward than Ni atoms.

scholarly journals Exploring high-energy and mechanically robust anode materials based on doped graphene for lithium-ion batteries: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (23) ◽  
pp. 13662-13668 ◽  
Author(s):  
Cheng Chang ◽  
Sha Yin ◽  
Jun Xu
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Density Functional ◽  
Lithium Ion ◽  
High Energy ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Doped Graphene ◽  
Boron Nitrogen

The adsorption of Li atoms on various types of doped graphene with substituents, including boron, nitrogen, sulfur and silicon atoms, has been theoretically investigated by first-principles calculations, based on the density functional theory.

A Density Functional Theory Study of New Boron Nanotubes

2017 ◽  
Vol 72 (12) ◽  
pp. 1145-1150
Author(s):  
Zhao-Hua Chen ◽  
Zun Xie
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
High Carrier Concentration ◽  
Functional Theory ◽  
Calculated Density ◽  
High Carrier ◽  
Deformation Electron Density ◽  
The Stability

AbstractUsing first-principles calculations, a series of new boron nanotubes (BNTs), which show various electronic properties, were theoretically predicted. Stable nanotubes with various chiral vectors and diameters can be formed by rolling up the boron sheet with relative stability [H. Tang and S. I. Beigi, Phys. Rev. B 82, 115412 (2010).]. By increasing the diameter for BNT, the stability is enhanced. The calculated density of states and band structures demonstrate that all the predicted BNTs are metallic, regardless of their diameter and chirality. The multicentre chemical bonds of the relatively stable boron sheet and BNTs are analysed using the deformation electron density. Within our study, the BNTs all have metallic conductive characteristics, in addition to having a low effective quality and high carrier concentration, which are very good nanoconductive material properties and could be combined to form high-power electrodes for lithium-ion batteries such as those used in many modern electronics.

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).

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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