Due to its excellent redox properties and high tunability, perovskite oxide, as an oxygen carrier or sorbent, find applications in chemical looping processes in terms of air separation, methane partial oxidation, and alkane oxidative dehydrogenation. Although the structural and compositional flexibility of perovskites makes these mixed-oxides highly versatile, it also poses challenges for rational design and optimization of high-performance perovskites for chemical looping. Specifically, the effect of doping, i.e. substituting A or B-site cations in perovskite, on the redox properties of perovskites at elevated temperatures under dynamic oxygen partial pressure (PO2) swings is of critical importance for oxygen carrier optimization. Finding simple yet effective descriptors for such a complicated effect has significant practical implications. Using DFT+U simulations, we systematically investigated a series of doped SrFeO3-δ perovskite oxides, from which we extracted an excellent electronic structure descriptor, the net electron number (NEN) of oxygen anions, for both oxygen vacancy formation and migration. Its validity and accuracy are demonstrated by the strong linear correlations between NEN and target properties. Further, the long-range doping effect and doping level are estimated based on NEN. These findings provide effective analytical tools to correlate the oxygen carrier’s redox performances with a simple yet meaningful electronic descriptor for rational design and optimization of perovskites.

Net electron number as an effective electronic descriptor for oxygen carrier performances of strontium ferrate-based oxygen carriers

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.