Discovery of Oxygen Carriers by Mining a First-Principle Database

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 both costly time-consuming. To speed-up process, we applied computational screening approach based energetic data retrieved from Open Quantum Materials Database. In particular, considered combinations all mono-, bi-, trimetallic alloys mixed oxides with up three distinctive phases. Here, specifically focus referred as chemical uncoupling, which especially suitable for solid fuels, e.g., combustion biomass negative CO2 emissions. The formation energies obtained interest were used identify phase transitions are likely occur under conditions relevant uncoupling. Given criteria, initial list 300000 reduced by factor 20, after filtering out rare, radioactive, toxic, or harmful elements only 1000 remain. When considering abundance in ranking most highest phases include Cu, Mn, Fe. This adds credibility procedure, many viable carriers uncoupling studied experimentally contain elements. While Cr-based not widely explored application, our study suggests might be worthwhile since more frequently than Other would interesting additional components Ba, K, Na, Al, Si.