@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}
}
