Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors

Lee, Yueh -Lin; Wang, Xiao Renshaw; Lee, Ho Nyung; Morgan, Dane; Shao-Horn, Yang; Lee, Dongkyu

doi:10.1021/acs.jpclett.5b02423

Title: Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors

Journal Article · Thu Dec 17 00:00:00 EST 2015 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.5b02423· OSTI ID:1247947

Lee, Yueh -Lin ^[1]; Wang, Xiao Renshaw ^[1]; Lee, Ho Nyung ^[2]; Morgan, Dane ^[3]; Shao-Horn, Yang ^[1]; Lee, Dongkyu ^[4]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Wisconsin-Madison, Madison, WI (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Through alignment of theoretical modeling with experimental measurements of oxygen surface-exchange kinetics on (001)-oriented La_2–xSr_xMO_4+δ (M = Co, Ni, Cu) thin films, we demonstrate here the capability of the theoretical bulk O 2p-band centers to correlate with oxygen surface-exchange kinetics of the Ruddlesden–Popper oxide (RP₂₁₄) (001)-oriented thin films. In addition, we demonstrate that the bulk O 2p-band centers can also correlate with the experimental activation energies for bulk oxygen transport and oxygen surface exchange of both the RP₂₁₄ and the perovskite polycrystalline materials reported in the literature, indicating the effectiveness of the bulk O 2p-band centers in describing the associated energetics and kinetics. Here, we propose that the opposite slopes of the bulk O 2p-band center correlations between the RP₂₁₄ and the perovskite materials are due to the intrinsic mechanistic differences of their oxygen surface-exchange kinetics bulk anionic transport.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1247947

Journal Information:: Journal of Physical Chemistry Letters, Vol. 7, Issue 2; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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