High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

Emery, Antoine A.; Saal, James E.; Kirklin, Scott; Hegde, Vinay I.; Wolverton, Chris

doi:10.1021/acs.chemmater.6b01182

Title: High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

Journal Article · Thu Jul 07 00:00:00 EDT 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b01182· OSTI ID:1388303

Emery, Antoine A. ^[1]; Saal, James E. ^[1]; Kirklin, Scott ^[1]; Hegde, Vinay I. ^[1]; Wolverton, Chris ^[1]

Northwestern Univ., Evanston, IL (United States)

The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse effect gases released in the atmosphere. In this work, we present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO₃ compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From a data set of more than 11,000 calculations, we screened materials based on the following: (a) thermodynamic stability and (b) oxygen vacancy formation energy that allow favorable TWS. From our screening strategy, we identify 139 materials as potential new candidates for TWS application. Several of these compounds, such as CeCoO₃ and BiVO₃, have not been experimentally explored yet for TWS and present promising avenues for further research. We show that taking into consideration all phases present in the A–B–O ternary phase, as opposed to only calculating the formation energy of a compound, is crucial to assess correctly the stability of a compound as it reduces the number of potential candidates from 5,329 to 383. Finally, our large data set of compounds containing stabilites, oxidation states, and ionic sizes allowed us to revisit the structural maps for perovskites by showing stable and unstable compounds simultaneously.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1388303

Journal Information:: Chemistry of Materials, Vol. 28, Issue 16; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 169 works

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Network analysis of synthesizable materials discovery Aykol, Muratahan; Hegde, Vinay I.; Hung, Linda arXiv https://doi.org/10.48550/arxiv.1806.05772	text	January 2018
Sr- and Co-doped LaGaO _3−δ with high O ₂ and H ₂ yields in solar thermochemical water splitting Chen, Zhenpan; Jiang, Qingqing; Cheng, Feng Journal of Materials Chemistry A, Vol. 7, Issue 11 https://doi.org/10.1039/c8ta11957k	journal	January 2019
Principles of Computational Simulations Devices and Characterization of Nanoelectronic Materials Madkour, Loutfy H. Nanoelectronic Materials: Fundamentals and Applications, p. 49-89 https://doi.org/10.1007/978-3-030-21621-4_2	book	June 2019
In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications Dai, Jun; Ma, Liang; Ju, Minggang Physical Chemistry Chemical Physics, Vol. 19, Issue 32 https://doi.org/10.1039/c7cp03448b	journal	January 2017
The Geometric Blueprint of Perovskites Filip, Marina R.; Giustino, Feliciano arXiv https://doi.org/10.48550/arxiv.1805.08250	text	January 2018
Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles Lany, Stephan The Journal of Chemical Physics, Vol. 148, Issue 7 https://doi.org/10.1063/1.5022176	journal	February 2018
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 Vieten, Josua; Bulfin, Brendan; Starr, David E. Energy Technology, Vol. 7, Issue 1 https://doi.org/10.1002/ente.201800554	journal	December 2018
Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells Jacobs, Ryan; Mayeshiba, Tam; Booske, John Advanced Energy Materials, Vol. 8, Issue 11 https://doi.org/10.1002/aenm.201702708	journal	January 2018
Novel Perovskite Materials for Thermal Water Splitting at Moderate Temperature Azcondo, M. Teresa; Orfila, María; Marugán, Javier ChemSusChem, Vol. 12, Issue 17 https://doi.org/10.1002/cssc.201901484	journal	August 2019

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