2023
DOI: 10.1021/acs.jpcc.2c08545
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Discovery of Oxygen Carriers by Mining a First-Principle Database

Abstract: Chemical looping is an innovative technique that relies, to a large extent, on the possibility of finding new oxygen carriers. Until now, these materials have primarily been identified via experimental techniques and therefrom derived insights. However, this is both costly and time-consuming. To speed-up this process, we have applied a computational screening approach based on energetic data retrieved from the Open Quantum Materials Database. In particular, we have considered combinations of all mono-, bi-, an… Show more

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