Effect of Multiple Oxygen Vacancies on the Optical and Thermodynamic Properties of La0.75Sr0.25Co0.25Fe0.75O3-δ Perovskite

Jia, Ting; Lekse, Jonathan; Duan, Yuhua

doi:10.1021/acs.jpcc.2c03119

Effect of Multiple Oxygen Vacancies on the Optical and Thermodynamic Properties of La_0.75Sr_0.25Co_0.25Fe_0.75O_3-δ Perovskite

Journal Article · Wed Jun 29 00:00:00 EDT 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c03119· OSTI ID:1874478

Jia, Ting ^[1]; Lekse, Jonathan ^[1]; ^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

We report the oxygen vacancy concentration of perovskite changes with the work condition in applications such as oxygen carriers and oxygen sensors. To explore the effect of multiple oxygen vacancies on the optical and thermodynamic properties, we perform first-principles calculations to investigate the formation of multiple oxygen vacancies in the paramagnetic La_0.75Sr_0.25Co_0.25Fe_0.75O_3-δ. Our results show that the higher VO concentration in La_0.75Sr_0.25Co_0.25Fe_0.75O_3-δ occurs at the conditions of higher temperatures and lower oxygen partial pressures. The electrons liberated upon oxygen vacancy formation are partially localized on the nearby Fe/Co sites and partially delocalized through the lattice, with the result that the unoccupied Fe/Co states near the Fermi level decrease and the Fermi level shows an upward shift. From the results of optical absorption, the peaks from 250 to 600 nm are weakened and blue-shifted with increase of oxygen vacancy concentration, due to the decrease of empty Fe states and an upward shift of the Fermi level. The obvious change of optical absorption with oxygen vacancy concentration indicates that La_0.75Sr_0.25Co_0.25Fe_0.75O_3-δ could be a good candidate for optical oxygen sensors in the visible spectrum.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

OSTI ID:: 1874478

Report Number(s):: DOE/NETL-2021/2762

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 27 Vol. 126; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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