skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on December 17, 2016

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

Through alignment of theoretical modeling with experimental measurements of oxygen surface-exchange kinetics on (001)-oriented La2–xSrxMO4+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.
Authors:
 [1] ;  [1] ;  [2] ;  [3] ;  [1] ;  [4]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Wisconsin-Madison, Madison, WI (United States)
  4. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
1247947
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 7; Journal Issue: 2; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY