Materials design of perovskite solid solutions for thermochemical applications
Abstract
Perovskites are excellent candidate materials as oxygen carriers in thermochemical processes. Due to their versatile composition, it is possible to fine-tune the perovskite's properties. Here, we present a method for the rational design of AMO3–δ perovskite solid solutions with two different species on the Msite in order to tune their redox behavior. To account for the different ionic radii of different transition metal species M, two distinct ions are used in a solid solution on the A site, allowing tolerance-factor adjusted materials design. Using this methodology, we can create stable perovskites over a large range of different compositions. Leveraging the infrastructure of Materials Project, we calculate redox enthalpies for the reduction of over 240 of these $$(\text {A}^{\prime}_x\text {A}^{\prime\prime}_{1-x})(\text {M}^{\prime}_y\text {M}^{\prime\prime}_{1-y})$$O3 perovskites to their brownmillerite phases based on density functional theory (DFT). We compare this data to experimentally measured data on thermodynamics of 24 of these materials to verify our theoretical framework. An empirical model is formulated for predicting the enthalpy and entropy changes as a function of the perovskites non-stoichiometry δ, which can be used to simulate the equilibrium composition as a function of temperature and oxygen partial pressure and to create a perovskite search engine based on an energetic analysis of the redox cycles. The data has been added as a contribution to MPContribs, which now includes publicly available user-controlled interactive graphs based on our theoretical and experimental data.
- Authors:
-
[1];
[2];
- German Aerospace Center, Köln (Germany); Technische Univ. Dresden (Germany)
- Eidgenoessische Technische Hochschule, Zurich (Switzerland)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- German Aerospace Center, Köln (Germany)
- Xi’an Jiaotong Univ. (China)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- Helmholtz Association; Northrhine-Westphalia; European Regional Development Fund (ERDF); China Scholarship Council (CSC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1529929
- Alternate Identifier(s):
- OSTI ID: 1501732
- Grant/Contract Number:
- AC02-05CH11231; SC0014607
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Energy & Environmental Science
- Additional Journal Information:
- Journal Volume: 12; Journal Issue: 4; Journal ID: ISSN 1754-5692
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
Citation Formats
Vieten, Josua, Bulfin, Brendan, Huck, Patrick, Horton, Matthew, Guban, Dorottya, Zhu, Liya, Lu, Youjun, Persson, Kristin A., Roeb, Martin, and Sattler, Christian. Materials design of perovskite solid solutions for thermochemical applications. United States: N. p., 2019.
Web. doi:10.1039/c9ee00085b.
Vieten, Josua, Bulfin, Brendan, Huck, Patrick, Horton, Matthew, Guban, Dorottya, Zhu, Liya, Lu, Youjun, Persson, Kristin A., Roeb, Martin, & Sattler, Christian. Materials design of perovskite solid solutions for thermochemical applications. United States. https://doi.org/10.1039/c9ee00085b
Vieten, Josua, Bulfin, Brendan, Huck, Patrick, Horton, Matthew, Guban, Dorottya, Zhu, Liya, Lu, Youjun, Persson, Kristin A., Roeb, Martin, and Sattler, Christian. Tue .
"Materials design of perovskite solid solutions for thermochemical applications". United States. https://doi.org/10.1039/c9ee00085b. https://www.osti.gov/servlets/purl/1529929.
@article{osti_1529929,
title = {Materials design of perovskite solid solutions for thermochemical applications},
author = {Vieten, Josua and Bulfin, Brendan and Huck, Patrick and Horton, Matthew and Guban, Dorottya and Zhu, Liya and Lu, Youjun and Persson, Kristin A. and Roeb, Martin and Sattler, Christian},
abstractNote = {Perovskites are excellent candidate materials as oxygen carriers in thermochemical processes. Due to their versatile composition, it is possible to fine-tune the perovskite's properties. Here, we present a method for the rational design of AMO3–δ perovskite solid solutions with two different species on the Msite in order to tune their redox behavior. To account for the different ionic radii of different transition metal species M, two distinct ions are used in a solid solution on the A site, allowing tolerance-factor adjusted materials design. Using this methodology, we can create stable perovskites over a large range of different compositions. Leveraging the infrastructure of Materials Project, we calculate redox enthalpies for the reduction of over 240 of these $(\text {A}^{\prime}_x\text {A}^{\prime\prime}_{1-x})(\text {M}^{\prime}_y\text {M}^{\prime\prime}_{1-y})$O3 perovskites to their brownmillerite phases based on density functional theory (DFT). We compare this data to experimentally measured data on thermodynamics of 24 of these materials to verify our theoretical framework. An empirical model is formulated for predicting the enthalpy and entropy changes as a function of the perovskites non-stoichiometry δ, which can be used to simulate the equilibrium composition as a function of temperature and oxygen partial pressure and to create a perovskite search engine based on an energetic analysis of the redox cycles. The data has been added as a contribution to MPContribs, which now includes publicly available user-controlled interactive graphs based on our theoretical and experimental data.},
doi = {10.1039/c9ee00085b},
journal = {Energy & Environmental Science},
number = 4,
volume = 12,
place = {United States},
year = {Tue Mar 12 00:00:00 EDT 2019},
month = {Tue Mar 12 00:00:00 EDT 2019}
}
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