INFLUENCE OF CARBON IN LEAD MATRIX FOR LEAD ACID BATTERY APPLICATION: A DENSITY FUNCTIONAL THEORY APPROACH

2021 ◽  
Author(s):  
KAUSHIK YANAMANDRA ◽  
RAKESH K. BEHERA ◽  
NIKHIL GUPTA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Defect Formation ◽  
Industrial Applications ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Battery Materials ◽  
The Density Functional Theory ◽  
Lead Acid

Recent research in developing novel lead electrodes composed of carbon and lead composites have shown potential of increasing the ability of lead-acid batteries to store energy in grid scale applications but many technical challenges persist. One challenging obstacle is that influence of carbon on lead matrix in these new battery systems are obscure and the mechanism taking place at the atomic level is difficult to investigate experimentally. However, a better understanding of the working mechanisms of battery materials is crucial for developing new advanced batteries toward industrial applications. In this paper the density functional theory (DFT) calculation are carried out using the Vienna Ab-initio Simulation Package (VASP) with spin-polarized generalized gradient approximation (GGA) functional parametrized by Perdew, Burke, and Enrzerhof (PBE) is used to describe the exchange and correlation energies of the electrons. Herein, a systematic increase in system site with decrease in C concentration was investigated in Pb using DFT. This study provides vital fundamental data on Pb-C structure such as density of states, band structures, defect formation energies.

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

2021 ◽  
Vol 1028 ◽  
pp. 199-203
Author(s):  
Fiqhri Heda Murdaka ◽  
Edi Suprayoga ◽  
Abdul Muizz Pradipto ◽  
Kohji Nakamura ◽  
Agustinus Agung Nugroho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electrostatic Potential Calculation ◽  
A Site ◽  
Linearized Augmented Plane Wave

We report the estimation of muon sites inside Mn3Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn3Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

A Density Functional Theory Study of Gd8O12 Cluster

2012 ◽  
Vol 542-543 ◽  
pp. 1418-1421
Author(s):  
Qing Xiang Gao ◽  
Lin Xu ◽  
Bo Wu
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Cage Structure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Ionic Bonds

The spin-polarized generalized gradient approximation to the density functional theory is used to determine the geometries, stability, electronic structures, and magnetic properties of the Gd8O12cluster. Our work reveals that the ground state configuration of the Gd8O12cluster is a hexahedral cage structure with Cisymmetry. The electronic and magnetic properties imply that the formations of the ionic bonds between the adjacent Gd and O atoms result in the high stability of the Gd8O12cluster, which is due to the charge transfers between the Gd 5d, 6s electrons to O 2p orbital. It is also confirmed by the electron densities of HOMO-LUMO states. In addition, the analysis of the magnetic properties implies the total magnetic moments are mostly dominated by the Gd 4f orbital.

Computational study of the optical properties of ZnS nanoparticles

2015 ◽  
Vol 1738 ◽  
Author(s):  
M. M. Sigalas
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Generalized Gradient ◽  
Zns Nanoparticles ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

ABSTRACTUsing the density functional theory (DFT) and time dependent DFT, within the generalized gradient approximation (GGA), the electronic and optical properties of stoichiometric (ZnS)n nanoparticles (NP) were calculated. The dependence of the gap on the size (n) of the nanoparticle will be presented. The effect of replacing S atoms with P, Se or Te atoms in the (ZnS)n nanoparticles and its influence in the gap will be also shown.

DOPAMINE ADSORPTION CONFIGURATIONS ON ANATASE (101) SURFACE

2015 ◽  
Vol 22 (04) ◽  
pp. 1550052 ◽  
Author(s):  
ARVIDS STASHANS ◽  
FREDDY MARCILLO ◽  
DARWIN CASTILLO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

Present work is based on the density functional theory (DFT) and generalized gradient approximation studies. Different adsorption geometries of dopamine, C 8 H 11 O 2 N , on the anatase (101) surface have been considered and carefully investigated. Bidentate chelating configuration with two molecular oxygens binding to the same surface titanium has been found to be the equilibrium case. The Ti – O distances for this configuration are obtained to be equal to 2.23 and 2.37 Å, respectively.

scholarly journals Cerium-Doped Endohedral Fullerene: A Density-Functional Theory Study

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
A. Z. AlZahrani
Keyword(s):  
Density Functional Theory ◽  
Total Energy ◽  
Density Functional ◽  
Structural Parameters ◽  
Repulsive Interaction ◽  
Total Density ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties

First-principles total energy calculations of the structural and electronic properties of Ce-doped fullerene have been performed within the framework of the density functional theory at the generalized gradient approximation level. Among various locations, Ce atom was found to engage with the six-fold carbon ring. The total energy is found to significantly change as the Ce atom being shifted from the center of the cage toward the edge close to the six-membered ring where the total energy reaches its local minimum. Moreover, repulsive interaction between Ce atom and the cage components turns as the adatom directly interacts with the six C atoms of the ring. The lowest-energy CeC60 geometry is found to have a binding energy of approximately 5.34 eV, suggesting strong interaction of the dopant with the cage members. Furthermore, fundamental key structural parameters and the total density of states of the optimized structure have been determined and compared with the available data.

A Density Functional Study of Ho-Doped Sin (n=1-12, 16, and 18) Clusters

2011 ◽  
Vol 130-134 ◽  
pp. 1035-1038
Author(s):  
Zong Lin Liu ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Surface Site ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

The geometric, electronic, and magnetic properties of Ho-doped Sin (n=1-12, 16, and 18) clusters are studied via the density functional theory with the generalized gradient approximation. The results show that the Ho atom in the most stable HoSin clusters always occupies the surface site. Starting from n=18, the Ho atom abruptly drops into the center of Si frame, forming the Ho-encapsulated Si cages. The stabilities of HoSin clusters increase with increasing size n. The Ho atom in HoSin clusters enhances their chemical activities. Moreover, the magnetisms of HoSin clusters are independent of their geometric structures, and the Si and Ho atoms are antiferromagnetic.

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