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Materials design of perovskite solid solutions for thermochemical applications

Vieten, Josua and Bulfin, Brendan and Huck, Patrick and Guban, Dorottya and Zhu, Liya and Lu, Youjun and Persson, Kristin A. and Roeb, Martin and Sattler, Christian (2019) Materials design of perovskite solid solutions for thermochemical applications. Energy & Environmental Science, 12, pp. 1369-1384. Royal Society of Chemistry. DOI: 10.1039/c9ee00085b ISSN 1754-5692

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Official URL: https://pubs.rsc.org/en/content/articlelanding/2019/EE/C9EE00085B#!divAbstract


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. 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 Image ID:c9ee00085b-t1.gif 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.

Item URL in elib:https://elib.dlr.de/131110/
Document Type:Article
Title:Materials design of perovskite solid solutions for thermochemical applications
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Vieten, JosuaJosua.Vieten (at) dlr.dehttps://orcid.org/0000-0002-2060-2039
Bulfin, BrendanETH Zürichhttps://orcid.org/0000-0001-9361-0075
Huck, PatrickLawrence Berkeley National LaboratoryUNSPECIFIED
Guban, Dorottyadorottya.guban (at) dlr.deUNSPECIFIED
Zhu, LiyaLiya.Zhu (at) dlr.deUNSPECIFIED
Lu, YoujunXi’an Jiaotong UniversityUNSPECIFIED
Persson, Kristin A.Lawrence Berkeley National LaboratoryUNSPECIFIED
Roeb, MartinMartin.roeb (at) dlr.dehttps://orcid.org/0000-0002-9813-5135
Sattler, ChristianChristian.Sattler (at) dlr.dehttps://orcid.org/0000-0002-4314-1124
Date:12 March 2019
Journal or Publication Title:Energy & Environmental Science
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1039/c9ee00085b
Page Range:pp. 1369-1384
Publisher:Royal Society of Chemistry
Keywords:perovskite, solid solutions, thermochemical application, solar
HGF - Research field:Energy
HGF - Program:Renewable Energies
HGF - Program Themes:Solar Fuels
DLR - Research area:Energy
DLR - Program:E SW - Solar and Wind Energy
DLR - Research theme (Project):E - Solar Fuels
Location: Köln-Porz
Institutes and Institutions:Institute of Solar Research > Solar Chemical Engineering
Deposited By: Sattler, Prof. Dr. Christian
Deposited On:22 Nov 2019 15:41
Last Modified:22 Nov 2019 15:41

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