Electronic properties of SmxSr1−xMnO3 for solid oxide fuel cell application — a first-principles study

2021 ◽  
Author(s):  
S. Vijayalakshmi ◽  
S. Mahalakshmi ◽  
M. Muthujothi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Conductivity ◽  
Covalent Bonding ◽  
Solid Oxide ◽  
First Principles Calculation ◽  
Oxide Fuel ◽  
Metallic Behavior ◽  
Fuel Cell Application ◽  
Strong Covalent Bonding

Electronic properties of orthorhombic SSM ([Formula: see text] and monoclinic SSM ([Formula: see text] are investigated using the first-principles calculation. The half-metallic behavior that leads to the mixed ionic and electronic conductivity (MIEC) property is identified in orthorhombic SSM. In addition, the strong covalent bonding between [Formula: see text]-p and [Formula: see text]-s orbitals of orthorhombic SSM is identified from the PDOS plot. The strong covalent bonding enhances the [Formula: see text] molecular adsorption on Mn atom. On the other hand, monoclinic SSM shows the pure conducting behavior and there is no covalent bonding between Mn and O atoms. Thus, the results suggest that the half-metal Sm[Formula: see text]Sr[Formula: see text]MnO3 might be a suitable cathode material for intermediate-temperature solid oxide fuel cells.

Mo-doping allows high performance for a perovskite cathode applied in proton-conducting solid oxide fuel cells

2021 ◽  
Author(s):  
Xiaomei Li ◽  
Yinhua Liu ◽  
Wenyun Liu ◽  
Chao Wang ◽  
Xi Xu ◽  
...  
Keyword(s):  
Solid Oxide Fuel Cells ◽  
First Principles ◽  
High Performance ◽  
Experimental Studies ◽  
Solid Oxide ◽  
First Principles Calculation ◽  
Oxide Fuel ◽  
Migration Ability ◽  
Mo Doping ◽  
Proton Migration

Experimental studies integrated with first-principles calculation revealed that the Mo-doping strategy allows the traditional Ba0.5Sr0.5Co0.8Fe0.2O3-δ (BSCF) perovskite cathode to show improved hydration ability and proton migration ability, leading to a...

scholarly journals First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes

2017 ◽  
Vol 33 (3) ◽  
Author(s):  
Duy Pham Ba ◽  
Huy Duy Nguyen ◽  
Cong Thanh Bach
Keyword(s):  
Electronic Structure ◽  
Fuel Cell ◽  
Fermi Level ◽  
Solid Oxide Fuel Cell ◽  
First Principles ◽  
Unit Cell ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
First Principles Calculations ◽  
Metallic Behavior

First-principles calculations based on the density functional theory are used to study the electronic structure of LaNiO3 perovskite for application of cathode material in solid oxide fuel cell. Our results show that bulk LaNiO3 exhibits metallic behavior. For 1x1x1 LaNiO3 unit cell, increasing in-plane strain leads to the increase in the density of states (DOS) at the Fermi level. On the other hand, the DOS at the Fermi level for 2x2x2 LaNiO3 supercell first increases with the strain up to 3% and then decreases for larger values of the strain. The difference between the electronic structure of the 2x2x2 supercell and that of the 1x1x1 unit cell is attributed to the rotations of NiO6 octahedra.

A First-Principles Calculation of Electronic Properties of LiNH2 and NaNH2

2018 ◽  
Vol 59 (6) ◽  
pp. 1251-1257
Author(s):  
E. B. Kaizer ◽  
N. G. Kravchenko ◽  
A. S. Poplavnoi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

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