@article {1132,
	title = {A Computational Framework to Accelerate the Discovery of Perovskites for Solar Thermochemical Hydrogen Production: Identification of Gd Perovskite Oxide Redox Mediators},
	journal = {Advanced Functional Materials},
	year = {2022},
	pages = {2200201},
	abstract = {A high-throughput computational framework to identify novel multinary perovskite redox mediators is presented, and this framework is applied to discover the Gd-containing perovskite oxide compositions Gd2BB'O6, GdA'B2O6, and GdA'BB'O6 that split water. The computational scheme uses a sequence of empirical approaches to evaluate the stabilities, electronic properties, and oxygen vacancy thermodynamics of these materials, including contributions to the enthalpies and entropies of reduction, ΔHTR and ΔSTR. This scheme uses the machine-learned descriptor τ to identify compositions that are likely stable as perovskites, the bond valence method to estimate the magnitude and phase of BO6 octahedral tilting and provide accurate initial estimates of perovskite geometries, and density functional theory including magnetic- and defect-sampling to predict STCH-relevant properties. Eighty-three promising STCH candidate perovskite oxides down-selected from 4392 Gd-containing compositions are reported, three of which are referred to experimental collaborators for characterization and exhibit STCH activity. The results demonstrate that the high-throughput computational scheme described herein{\textemdash}which is used to evaluate Gd-containing compositions but can be applied to any multinary perovskite oxide compositional space(s) of interest{\textemdash}accelerates the discovery of novel STCH active redox mediators with reasonable computational expense.},
	keywords = {concentrated solar energy, density functional theory, hydrogen, Perovskite, thermochemical water splitting},
	doi = {https://doi.org/10.1002/adfm.202200201},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202200201},
	author = {Bare, Zachary J. L. and Morelock, Ryan J. and Musgrave, Charles B.}
}
@article {1146,
	title = {Predicting Oxygen Off-Stoichiometry and Hydrogen Incorporation in Complex Perovskite Oxides},
	journal = {Chemistry of Materials},
	volume = {34},
	year = {2022},
	pages = {510-518},
	keywords = {charge transfer resistance, Hydrogen Incorporation, Oxygen evolution reaction, Perovskite, Perovskite Oxides, Stoichiometry},
	doi = {10.1021/acs.chemmater.0c04765},
	url = {https://doi.org/10.1021/acs.chemmater.0c04765},
	author = {Millican, Samantha L. and Deml, Ann M. and Papac, Meagan and Zakutayev, Andriy and O{\textquoteright}Hayre, Ryan and Holder, Aaron M. and Musgrave, Charles B. and Stevanovi{\'c}, Vladan}
}
@article {1147,
	title = {Redox Defect Thermochemistry of FeAl2O4 Hercynite in Water Splitting from First-Principles Methods},
	journal = {Chemistry of Materials},
	volume = {34},
	year = {2022},
	pages = {519-528},
	keywords = {concentrated solar, Hercynite, hydrogen lcroduction, Perovskite, Redox Defect, screening, thermochemistry, thermogravimetry, water splitting},
	doi = {10.1021/acs.chemmater.1c01049},
	url = {https://doi.org/10.1021/acs.chemmater.1c01049},
	author = {Millican, Samantha L. and Clary, Jacob M. and Musgrave, Charles B. and Lany, Stephan}
}
@article {1133,
	title = {A Thermogravimetric Temperature-Programmed Thermal Redox Protocol for Rapid Screening of Metal Oxides for Solar Thermochemical Hydrogen Production},
	journal = {Frontiers in Energy Research},
	volume = {10},
	year = {2022},
	month = {04},
	pages = {856943},
	keywords = {concentrated solar, hydrogen lcroduction, Perovskite, screening, thermogravimetry, water splitting},
	doi = {10.3389/fenrg.2022.856943},
	author = {Sanders, Michael and Bergeson-Keller, Anyka and Coker, Eric and O{\textquoteright}Hayre, Ryan}
}
@article {1126,
	title = {Favorable Redox Thermodynamics of SrTi0.5Mn0.5O3-δ in Solar Thermochemical Water Splitting},
	journal = {Chemistry of Materials},
	volume = {32},
	year = {2020},
	pages = {9335-9346},
	keywords = {Cubic perovskite, Modeling, Perovskite, SrTi0.5Mn0.5O3-δ},
	doi = {https://doi.org/10.1021/acs.chemmater.0c03278},
	author = {X. Qian and J. He and E. Mastronardo and B. Baldassarri and C. Wolverton and S. M. Haile}
}
@article {1182,
	title = {Conditions for stable operation of solid oxide electrolysis cells: oxygen electrode effects},
	journal = {Energy Environ. Sci.},
	volume = {12},
	year = {2019},
	pages = {3053-3062},
	abstract = {Solid oxide electrolysis cells (SOECs) convert renewable electricity to fuels with efficiency substantially higher than other electrolysis technologies. However, questions remain regarding degradation mechanisms that limit SOEC long-term stability. One of the key degradation mechanisms is oxygen electrode delamination; although prior studies have improved the understanding of this mechanism, it is still difficult to predict how degradation depends on SOEC materials and operating conditions, i.e., temperature, voltage, and current density. Here we present a study aimed at developing a quantitative understanding of oxygen electrode delamination. Experimentally, a life test study of symmetric and full cells with yttria-stabilized zirconia (YSZ) electrolytes and Gd-doped ceria (GDC) barrier layers was done with three different perovskite oxygen electrode materials. Fracture was observed at the perovskite{\textendash}GDC interface above a critical current density and below a critical operating temperature. A theory is presented that combines a calculation of the effective oxygen pressure across the electrolyte with an estimation of the pressure required for fracture. Fracture is correctly predicted for a critical oxygen partial pressure of \~{}7200 atm and an associated electrode overpotential of \~{}0.2 V, occurring at the electrode/GDC interface because of the relatively low perovskite fracture toughness. Damage at the GDC/YSZ interface was also observed in some cases and explained by a peak in the oxygen pressure at this interface.},
	keywords = {Gd-doped ceria, HTE, Perovskite, SOEC, Yttria-stabilized zirconia},
	doi = {10.1039/C9EE01664C},
	url = {http://dx.doi.org/10.1039/C9EE01664C},
	author = {Park, Beom-Kyeong and Zhang, Qian and Voorhees, Peter W. and Barnett, Scott A.}
}
@article {1135,
	title = {Best Practices in Perovskite Solar Cell Efficiency Measurements. Avoiding the Error of Making Bad Cells Look Good},
	journal = {Journal of Physical Chemistry Letters},
	volume = {6},
	year = {2015},
	month = {03},
	pages = {852-857},
	keywords = {additive engineering, encapsulation, Perovskite, perovskite defects, perovskite degradation, perovskite solar cell, perovskite solar cell stability},
	doi = {10.1021/acs.jpclett.5b00289},
	author = {Christians, Jeffrey and Manser, Joseph and Kamat, Prashant}
}
