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DOI	10.1039/c9ee00085b
	Materials design of perovskite solid solutions for thermochemical applications
	Vieten J.; Bulfin B.; Huck P.; Horton M.; Guban D.; Zhu L.; Lu Y.; Persson K.A.; Roeb M.; Sattler C.
发表日期	2019
ISSN	1754-5692
起始页码	1369
结束页码	1384
卷号	12 期号:4
英文摘要	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 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. © 2019 The Royal Society of Chemistry.
语种	英语
scopus关键词	Density functional theory; Design for testability; Enthalpy; Oxygen; Perovskite; Search engines; Transition metals; Candidate materials; Energetic analysis; Equilibrium compositions; Non stoichiometry; Oxygen partial pressure; Perovskite solid solutions; Theoretical framework; Thermo chemical process; Solid solutions; enthalpy; entropy; partial pressure; perovskite; redox conditions; reduction; simulation; solid solution; temperature effect; thermochemistry; thermodynamics; transition element
来源期刊	Energy and Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/162808
作者单位	Institute of Solar Research, Deutsches Zentrum für Luft- und Raumfahrt, German Aerospace Center Linder Höhe, Köln, 51147, Germany; Faculty of Mechanical Science and Engineering, Institute of Power Engineering, Prof. of Solar Fuel Production TU Dresden, Dresden, 01062, Germany; Prof. for Renewable Energy Carriers, ETH Zurich, Zurich, 8092, Switzerland; Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, United States; State Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi'An Jiaotong University, Xi'an, Shaanxi, 710049, China
推荐引用方式 GB/T 7714	Vieten J.,Bulfin B.,Huck P.,et al. Materials design of perovskite solid solutions for thermochemical applications[J],2019,12(4).
APA	Vieten J..,Bulfin B..,Huck P..,Horton M..,Guban D..,...&Sattler C..(2019).Materials design of perovskite solid solutions for thermochemical applications.Energy and Environmental Science,12(4).
MLA	Vieten J.,et al."Materials design of perovskite solid solutions for thermochemical applications".Energy and Environmental Science 12.4(2019).