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Title: Vibrational entropies of oxygen vacancy formation in metal oxides

Journal Article · · Physical Review Materials

Not Available

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-05CH11231; EE0008089
OSTI ID:
2474682
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 8; ISSN PRMHAR; ISSN 2475-9953
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (46)

Redox Behavior of Solid Solutions in the SrFe 1-x Cu x O 3-δ System for Application in Thermochemical Oxygen Storage and Air Separation journal December 2018
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems journal July 2013
Hydrogen production from water utilizing solar heat at high temperatures journal January 1977
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Nonstoichiometric Perovskite Oxides for Solar Thermochemical H2 and CO Production journal January 2014
Comparison of thermochemical, electrolytic, photoelectrolytic and photochemical solar-to-hydrogen production technologies journal November 2012
Outstanding Properties and Performance of CaTi0.5Mn0.5O3–δ for Solar-Driven Thermochemical Hydrogen Production journal February 2021
Synthesis of self-modified black BaTiO3−x nanoparticles and effect of oxygen vacancy for the expansion of piezocatalytic application journal May 2022
Vibrational thermodynamics of materials journal May 2010
First principles phonon calculations in materials science journal November 2015
Exploring Ca–Ce–M–O (M = 3d Transition Metal) Oxide Perovskites for Solar Thermochemical Applications journal November 2020
Favorable Redox Thermodynamics of SrTi 0.5 Mn 0.5 O 3−δ in Solar Thermochemical Water Splitting journal October 2020
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications journal July 2016
Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides journal May 2015
Simple Structural Descriptor Obtained from Symbolic Classification for Predicting the Oxygen Vacancy Defect Formation of Perovskites journal February 2022
Oxygen Vacancy Enhanced Photocatalytic Activity of Pervoskite SrTiO 3 journal October 2014
Ceria–Zirconia Solid Solutions (Ce 1– x Zr x O 2−δ , x ≤ 0.2) for Solar Thermochemical Water Splitting: A Thermodynamic Study journal October 2014
Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes journal October 2004
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce journal June 2011
Lanthanum–Strontium–Manganese Perovskites as Redox Materials for Solar Thermochemical Splitting of H 2 O and CO 2 journal March 2013
Factors Governing Oxygen Vacancy Formation in Oxide Perovskites journal August 2021
Giant onsite electronic entropy enhances the performance of ceria for water splitting journal August 2017
Defect graph neural networks for materials discovery in high-temperature clean-energy applications journal August 2023
Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO 3 based on first principles phonon calculations journal January 2015
Design principles of perovskites for solar-driven thermochemical splitting of CO 2 journal January 2017
The favourable thermodynamic properties of Fe-doped CaMnO 3 for thermochemical heat storage journal January 2020
Data-driven machine learning model for the prediction of oxygen vacancy formation energy of metal oxide materials journal January 2021
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations journal January 2009
Entropies of defect formation in ceria from first principles journal January 2013
Sr- and Mn-doped LaAlO3−δ for solar thermochemical H2 and CO production journal January 2013
Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics journal January 2014
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
First-principles prediction of redox potentials in transition-metal compounds with LDA + U journal December 2004
Oxidation energies of transition metal oxides within the GGA + U framework journal May 2006
First-principles thermodynamic framework for the evaluation of thermochemical H 2 O - or CO 2 -splitting materials journal December 2009
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds journal August 2010
Ab initio thermodynamics of intrinsic oxygen vacancies in ceria journal October 2012
Local environment dependent GGA + U method for accurate thermochemistry of transition metal compounds journal September 2014
Generalized Gradient Approximation Made Simple journal October 1996
Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds journal June 2023
Experimental protocols for the assessment of redox thermodynamics of nonstoichiometric oxides: A case study of YMnO 3‐ δ journal February 2022
High-Flux Solar-Driven Thermochemical Dissociation of CO2 and H2O Using Nonstoichiometric Ceria journal December 2010
Materials for Intermediate-Temperature Solid-Oxide Fuel Cells journal July 2014
Materials-Related Aspects of Thermochemical Water and Carbon Dioxide Splitting: A Review journal October 2012

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