Temperature tunability in Sr1–xCaxFeO3–δ for reversible oxygen storage: a computational and experimental study

Popczun, Eric J.; Tafen, De Nyago; Natesakhawat, Sittichai; Marin, Chris M.; Nguyen-Phan, Thuy-Duong; Zhou, Yunyun; Alfonso, Dominic; Lekse, Jonathan W.

doi:10.1039/c9ta09307a

Title: Temperature tunability in Sr_1–xCa_xFeO_3–δ for reversible oxygen storage: a computational and experimental study

Journal Article · 13 January 2020 · Journal of Materials Chemistry. A

DOI: https://doi.org/10.1039/c9ta09307a · OSTI ID:1635632

^[1];

^[2];

^[3]; Marin, Chris M. ^[1];

^[1]; Zhou, Yunyun ^[4]; Alfonso, Dominic ^[4]; Lekse, Jonathan W. ^[4]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Leidos Research Support Team, Pittsburgh, PA (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Leidos Research Support Team, Albany, OR (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Univ. of Pittsburgh, PA (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

Reversible oxygen absorption/desorption in earth-abundant materials is fundamental towards many advanced technologies that require a pure oxygen stream including oxy-combustion via chemical looping and oxygen-blown coal gasification. The Sr_1–xCa_xFeO₃ system is one of many perovskite oxides that have drawn attention given the large quantities of oxygen it can produce during mild cycling conditions. Herein, we employ hybrid functional based DFT calculations to establish the oxygen vacancy formation energy, ΔE_f,vac, as an effective parameter for describing the Sr_1–xCa_xFeO₃ system. We validate these calculations experimentally using XPS, O₂-TPD, TGA, and synchrotron pXRD. In all cases, we find that increasing calcium content lowers both the oxygen desorption temperature and preferred operating temperature for the system. Importantly, we are able to experimentally show the structural and functional cyclability of these materials, achieving rapidly accessible maximum oxygen storage capacities of 1.51–2.41 wt% for temperatures of 400–700 °C.

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE); USDOE Office of Science (SC)

Grant/Contract Number:: 89243318CFE000003

OSTI ID:: 1635632

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 5 Vol. 8; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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