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Computational and Experimental Perovskite Redox Materials Design for Solar-Thermochemical Processes

Vieten, Josua and Bulfin, Brendan and Huck, Patrick and Horton, Matthew and Guban, Dorottya and Zhu, Liya and Roeb, Martin and Persson, Kristin A. and Sattler, Christian (2018) Computational and Experimental Perovskite Redox Materials Design for Solar-Thermochemical Processes. International Summer School Materials 4.0, Deep Materials: Perspectives on data-driven materials research, 10.-14. Sep. 2018, Dresden, Deutschland.

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Official URL: http://dcms.tu-dresden.de/materials40/

Abstract

Perovskites and their solid solutions are ideal candidate materials for application in two-step thermochemical cycles. By tuning their redox thermodynamics through composition adjustment, ideal perovskite materials can be designed for each type of application, such as fuels production or air separation. Within this presentation, it is shown how these materials can be designed in silico with the help of density functional theory (DFT) and in the framework of The Materials Project. [3] In parallel, some of these perovskite materials are synthesized and their thermodynamic data is fit computationally. By creating a model based on theoretical and experimental data, we screened over 240 perovskite solid solutions and added the results to The Materials Project and as a contribution to MPContribs, the user data portal of The Materials Project. By this means, we created a web interface containing user-interactive graphs, which will be made available freely to the public. The web interface is demonstrated and it is shown how materials can be selected with the help of computational methods based on their redox properties. We are convinced that this data helps accelerate the discovery of new redox materials through bypassing the time-consuming search of materials in the laboratory, which is often based on trial and error.

Item URL in elib:https://elib.dlr.de/123209/
Document Type:Conference or Workshop Item (Lecture)
Title:Computational and Experimental Perovskite Redox Materials Design for Solar-Thermochemical Processes
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Vieten, JosuaJosua.Vieten (at) dlr.deUNSPECIFIED
Bulfin, Brendanbrendan.bulfin (at) dlr.deUNSPECIFIED
Huck, PatrickLawrence Berkeley National LaboratoryUNSPECIFIED
Horton, MatthewLawrence Berkeley National LaboratoryUNSPECIFIED
Guban, Dorottyadorottya.guban (at) dlr.deUNSPECIFIED
Zhu, LiyaLiya.Zhu (at) dlr.deUNSPECIFIED
Roeb, MartinMartin.Roeb (at) dlr.deUNSPECIFIED
Persson, Kristin A.Lawrence Berkeley National LaboratoryUNSPECIFIED
Sattler, ChristianChristian.Sattler (at) dlr.dehttps://orcid.org/0000-0002-4314-1124
Date:13 September 2018
Refereed publication:No
Open Access:Yes
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:No
Status:Published
Keywords:Perovskites, redox materials, solar thermochemical processes
Event Title:International Summer School Materials 4.0, Deep Materials: Perspectives on data-driven materials research
Event Location:Dresden, Deutschland
Event Type:Other
Event Dates:10.-14. Sep. 2018
Organizer:TU Dresden, DCMS
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:19 Nov 2018 13:16
Last Modified:31 Jul 2019 20:20

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