Ni-do** effects on formation and migration of oxygen vacancies in SrFe 1− x Ni x O 3− δ oxygen carriers

T Jia, Y Hao, H Hao, Z Zeng - RSC advances, 2024 - pubs.rsc.org
Ni is a promising B-site do** element capable of improving the oxygen carrier
performance of SrFeO3 perovskite. In this work, the effect of Ni do** on the formation and …

Effective Ca2+-do** in Sr1-xCaxFeO3-δ oxygen carriers for chemical loo** air separation: A theoretical and experimental investigation

T Jia, EJ Popczun, JW Lekse, Y Duan - Applied Energy, 2021 - Elsevier
Perovskite iron oxides are promising oxygen carrying materials due to their effectiveness
and the low cost of iron. The effect of Ca 2+ do** on oxygen ion diffusion in Sr 1-x Ca x …

Engineering transport in manganites by tuning local nonstoichiometry in grain boundaries

F Chiabrera, I Garbayo, L López‐Conesa… - Advanced …, 2019 - Wiley Online Library
Interface‐dominated materials such as nanocrystalline thin films have emerged as an
enthralling class of materials able to engineer functional properties of transition metal oxides …

The optimal co-do** of SrFe 1− x Co x O 3− δ oxygen carriers in redox applications

T Jia, EJ Popczun, JW Lekse, Y Duan - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
Although the oxygen carrier SrCoO3 has higher redox activity than SrFeO3, cobalt is both
more expensive and scarcer than iron, which would hinder the wide implementation of …

Controlling surface cation segregation in a nanostructured double perovskite GdBaCo 2 O 5+ δ electrode for solid oxide fuel cells

U Anjum, M Agarwal, TS Khan, RK Gupta, MA Haider - Nanoscale, 2019 - pubs.rsc.org
Mechanistic studies, utilizing molecular dynamics (MD) and density functional theory (DFT)
calculations, were undertaken to provide a molecular level explanation of Ba cation …

Defect Thermodynamics and Transport Properties of Proton Conducting Oxide BaZr1−xYxO3−δ (x ≤ 0.1) Guided by Density Functional Theory Modeling

YL Lee, Y Duan, DC Sorescu, WA Saidi, D Morgan… - JOM, 2022 - Springer
Density functional theory-based thermodynamic modeling was performed to determine the
effect of humidity and H2/O2 gas pressure on the defect chemistry and transport properties …

Mechanistic insight into oxygen vacancy migration in SrFeO 3− δ from DFT+ U simulations

M Alaydrus, I Hamada, Y Morikawa - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
SrFeO3− δ is known to be an effective oxygen ion conductor and oxygen vacancies are
central to its performance. SrFeO3− δ displays four crystallographic structural transitions as it …

Investigation of Sr0.7Ca0.3FeO3 Oxygen Carriers with Variable Cobalt B‐Site Substitution

EJ Popczun, T Jia, S Natesakhawat, CM Marin… - …, 2021 - Wiley Online Library
A‐site and B‐site substitutions are effective methods towards improving well‐studied oxygen
carrier materials that are vital for emerging gasification technologies. Such materials include …

Interplay between defect transport and cation spin frustration in corundum-structured oxides

A Banerjee, AA Kohnert, EF Holby, BP Uberuaga - Physical Review Materials, 2021 - APS
Despite the fundamental importance of mass transport, there is still a lack of knowledge
regarding the mechanisms in many materials. In particular, how the magnetic spin structure …

Thermodynamic Modeling of Point Defects in Triple Conducting Perovskite Ba0. 95La0. 05FeO3− δ with Incorporation of the Hydride Defect Formation Reaction for …

YL Lee, Y Duan, DC Sorescu, WA Saidi… - Journal of The …, 2024 - iopscience.iop.org
Distinct from the proton defect, the hydride defect species may be present in certain
perovskite materials in reducing environments such as in fuel electrodes of solid oxide cells …