Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics
AB Muñoz-García, AM Ritzmann… - Accounts of chemical …, 2014 - ACS Publications
Conspectus Global advances in industrialization are precipitating increasingly rapid
consumption of fossil fuel resources and heightened levels of atmospheric CO2. World …
consumption of fossil fuel resources and heightened levels of atmospheric CO2. World …
Factors governing oxygen vacancy formation in oxide perovskites
The control of oxygen vacancy (VO) formation is critical to advancing multiple metal-oxide-
perovskite-based technologies. We report the construction of a compact linear model for the …
perovskite-based technologies. We report the construction of a compact linear model for the …
A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH
NiO x has long been studied both as a battery cathode material and electrocatalyst for the
oxygen evolution reaction (OER). Numerous investigations have demonstrated that Fe …
oxygen evolution reaction (OER). Numerous investigations have demonstrated that Fe …
Oxygen evolution reaction at the Mo/W-doped bismuth vanadate surface: Assessing the dopant role by DFT calculations
The first-principles investigation of M-doped BiVO 4-based materials (M= Mo, W) provides a
comprehensive understanding of the dopant role in enhancing the photocatalytic properties …
comprehensive understanding of the dopant role in enhancing the photocatalytic properties …
Defects and Oxide Ion Migration in the Solid Oxide Fuel Cell Cathode Material LaFeO3
LaFeO3, a mixed ionic electronic conductor, is a promising cathode material for intermediate
temperature solid oxide fuel cells (IT-SOFC). Key to understanding the electronic and ion …
temperature solid oxide fuel cells (IT-SOFC). Key to understanding the electronic and ion …
First-principles study of lanthanum strontium manganite: Insights into electronic structure and oxygen vacancy formation
M Pavone, AB Munoz-Garcia… - The Journal of …, 2014 - ACS Publications
We characterize the structural, electronic, and defect behavior of La1–x Sr x MnO3 (LSM)(x
Sr= 0.0, 0.25, and 0.5) by means of density functional theory+ U (DFT+ U) and hybrid DFT …
Sr= 0.0, 0.25, and 0.5) by means of density functional theory+ U (DFT+ U) and hybrid DFT …
Ab initio DFT+ U analysis of oxygen transport in LaCoO 3: the effect of Co 3+ magnetic states
Although solid oxide fuel cells (SOFCs) provide clean and efficient electricity generation,
high operating temperatures (T> 800° C) limit their widespread use. Lowering operating …
high operating temperatures (T> 800° C) limit their widespread use. Lowering operating …
Density functional theory+ U analysis of the electronic structure and defect chemistry of LSCF (La 0.5 Sr 0.5 Co 0.25 Fe 0.75 O 3− δ)
AM Ritzmann, JM Dieterich, EA Carter - Physical Chemistry Chemical …, 2016 - pubs.rsc.org
Reducing operating temperatures is a key step in making solid oxide fuel cell (SOFC)
technology viable. A promising strategy for accomplishing this goal is employing mixed ion …
technology viable. A promising strategy for accomplishing this goal is employing mixed ion …
Monoclinic and Orthorhombic NaMnO2 for Secondary Batteries: A Comparative Study
In this manuscript, we report a detailed physico-chemical comparison between the α-and β-
polymorphs of the NaMnO2 compound, a promising material for application in positive …
polymorphs of the NaMnO2 compound, a promising material for application in positive …
Exsolution of Iron Oxide on LaFeO3 Perovskite: A Robust Heterostructured Support for Constructing Self-Adjustable Pt-Based Room-Temperature CO Oxidation …
B Zheng, T Gan, S Shi, J Wang, W Zhang… - … Applied Materials & …, 2021 - ACS Publications
Constructing highly active and stable surface sites for O2 activation is essential to lower the
barrier of Pt-based catalysts for CO oxidation. Although a few active Pt–metal oxide …
barrier of Pt-based catalysts for CO oxidation. Although a few active Pt–metal oxide …