Unveiling the effects of A-site substitutions on the oxygen ion migration in A2−xA′xNiO4+δ by first principles calculations

2018 ◽  
Vol 20 (33) ◽  
pp. 21685-21692 ◽  
Author(s):  
Zhihong Du ◽  
Zijia Zhang ◽  
Anna Niemczyk ◽  
Anna Olszewska ◽  
Ning Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
First Principles Calculations ◽  
Migration Energy ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Formation ◽  
Oxygen Ion Migration ◽  
And Migration ◽  
A Site

First principles calculations unveil the effects of A-site substitutions on the interstitial oxygen formation and migration energy in A2−xA′xNiO4+δ.

Oxygen Ion Migration and Conductivity in LaSrGa3O7 Melilites from First Principles

2020 ◽  
Vol 32 (11) ◽  
pp. 4442-4450 ◽  
Author(s):  
Judith Schuett ◽  
Tim K. Schultze ◽  
Steffen Grieshammer
Keyword(s):  
First Principles ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Ion Migration

First-Principles Studies of Oxygen Ion Migration Behavior for Different Valence B-site Ions Doped SrFeO3-δ Ceramic Membrane

2021 ◽  
Author(s):  
Sha Chen ◽  
Hongwei Cheng ◽  
Yanbo Liu ◽  
Xiaolu Xiong ◽  
Qiangchao Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Ceramic Membrane ◽  
Density Functional Theory Calculations ◽  
Migration Behavior ◽  
Functional Theory ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Ion Migration

Density functional theory calculations were performed to investigate the structural, electronic, and oxygen ion migration properties of B-site ions doped SrFeO3-δ perovskite (B = Al, Zr, Nb, and W) materials,...

First-principles calculation on oxygen ion migration in alkaline-earth doped La2GeO5

2014 ◽  
Vol 26 (25) ◽  
pp. 255503
Author(s):  
Tran Phan Thuy Linh ◽  
Mamoru Sakaue ◽  
Susan Meñez Aspera ◽  
Musa Alaydrus ◽  
Triati Dewi Kencana Wungu ◽  
...  
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
First Principles Calculation ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Ion Migration

A first-principles study on defect association and oxygen ion migration of Sm3+and Gd3+co-doped ceria

2013 ◽  
Vol 25 (22) ◽  
pp. 225401 ◽  
Author(s):  
Musa Alaydrus ◽  
Mamoru Sakaue ◽  
Susan M Aspera ◽  
Triati D K Wungu ◽  
Tran P T Linh ◽  
...  
Keyword(s):  
First Principles ◽  
Doped Ceria ◽  
Ion Migration ◽  
First Principles Study ◽  
Oxygen Ion ◽  
Oxygen Ion Migration ◽  
Co Doped

First-Principles Study on Diffusion of Cd in CuInSe2

2013 ◽  
Vol 1538 ◽  
pp. 21-25 ◽  
Author(s):  
Tsuyoshi Maeda ◽  
Takahiro Wada
Keyword(s):  
Activation Energy ◽  
First Principles ◽  
First Principles Calculations ◽  
Migration Energy ◽  
Elastic Band ◽  
First Principles Study ◽  
Cu Migration ◽  
And Migration ◽  
In Cis ◽  
Migration Pathways

ABSTRACTWe have investigated the migration energy of Cd atom in CuInSe2 (CIS) with a Cu vacancy by first-principles calculations. The activation energy of Cd migration in CIS and migration pathways are obtained by means of the combination of linear and quadratic synchronous transit (LST/QST) methods and nudged elastic band (NEB) method. The theoretical migration energy of Cd atom in CIS is 0.99 eV. The migration energy of Cd atom (Cd→VCu) in CIS is comparable to that of Cu migration (Cu→VCu) in CIS (1.06 eV). This result indicates that Cd diffusion in CIS easily occurs like Cu diffusion.

scholarly journals Fast oxygen ion migration in Cu–In–oxide bulk and its utilization for effective CO2 conversion at lower temperature

2021 ◽  
Author(s):  
Jun-Ichiro Makiura ◽  
Takuma Higo ◽  
Yutaro Kurosawa ◽  
Kota Murakami ◽  
Shuhei Ogo ◽  
...  
Keyword(s):  
Low Temperature ◽  
Water Gas Shift ◽  
Chemical Looping ◽  
Co2 Conversion ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Reverse Water Gas Shift ◽  
Oxygen Ion Migration ◽  
Lower Temperature ◽  
Water Gas

Efficient activation of CO2 at low temperature was achieved by reverse water–gas shift via chemical looping (RWGS-CL) by virtue of fast oxygen ion migration in a Cu–In structured oxide, even at lower temperatures.

X-ray diffraction study of oxygen-conducting compoundsLn2Mo2O9(Ln= La, Pr)

2014 ◽  
Vol 70 (4) ◽  
pp. 669-675 ◽  
Author(s):  
Alexander M. Antipin ◽  
Olga A. Alekseeva ◽  
Natalia I. Sorokina ◽  
Alexandra N. Kuskova ◽  
Michail Yu. Presniakov ◽  
...  
Keyword(s):  
Room Temperature ◽  
Cubic Phase ◽  
X Ray Diffraction ◽  
Ion Migration ◽  
Transmission Microscopy ◽  
Coordination Environment ◽  
X Ray ◽  
Oxygen Ions ◽  
Oxygen Ion ◽  
Oxygen Ion Migration

The La2Mo2O9(LM) and Pr2Mo2O9(PM) single crystals are studied using precision X-ray diffraction and high-resolution transmission microscopy at room temperature. The crystal structures are determined in the space groupP213. La and Pr atoms, as well as Mo1 and O1 atoms, are located in the vicinity of the threefold axes rather than on the axes as in the high-temperature cubic phase. In both structures studied, the O2 and O3 positions are partially occupied. The coexistence of different configurations of the Mo coordination environment facilitates the oxygen-ion migration in the structure. Based on the X-ray data, the activation energies of O atoms are calculated and the migration paths of oxygen ions in the structures are analysed. The conductivity of PM crystals is close to that of LM crystals. The O2 and O3 atoms are the main contributors to the ion conductivity of LM and PM.

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