title: Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden-Popper Phases and Correlations to First-Principles Descriptors.
abstract: 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. 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 and bulk anionic transport.
authors.affiliation: Electrochemical Energy Laboratory, Massachusetts Institute of Technology , 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.
authors.forename: Yueh-Lin
authors.initials: YL
authors.lastname: Lee
authors.affiliation: Electrochemical Energy Laboratory, Massachusetts Institute of Technology , 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.|Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Dongkyu
authors.initials: D
authors.lastname: Lee
authors.affiliation: Electrochemical Energy Laboratory, Massachusetts Institute of Technology , 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.
authors.forename: Xiao Renshaw
authors.initials: XR
authors.lastname: Wang
authors.affiliation: Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Ho Nyung
authors.initials: HN
authors.lastname: Lee
authors.affiliation: Department of Materials Science and Engineering, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
authors.forename: Dane
authors.initials: D
authors.lastname: Morgan
authors.affiliation: Electrochemical Energy Laboratory, Massachusetts Institute of Technology , 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.
authors.forename: Yang
authors.initials: Y
authors.lastname: Shao-Horn