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A-site cation substitutions in strained Y-doped BaZrO3 multilayer films leading to fast proton transport pathways

DOI: 10.1021/acs.jpcc.6b01963 DOI Help

Authors: Carmela Aruta (National Research Council CNR-SPIN, University of Roma Tor Vergata) , Chu Han (Georgia Institute of Technology) , Si Zhou (Dalian University of Technology) , Claudia Cantoni (Oak Ridge National Laboratory) , Nan Yang (National Research Council CNR-SPIN, University of Roma Tor Vergata) , Antonello Tebano (University of Roma Tor Vergata) , Tien-Lin Lee (Diamond Light Source) , Christoph Schlueter (Diamond Light Source) , Angelo Bongiorno (University of New York)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry C

State: Published (Approved)
Published: March 2016

Abstract: Proton-conducting perovskite oxides form a class of solid electrolytes for novel electrochemical devices operating at moderate temperatures. Here, we use hard X-ray photoelectron spectroscopy, scanning transmission electron microscopy, and density functional theory calculations to investigate the structure and elucidate the origin of the fast proton transport properties of strained ultrathin films of Y-doped BaZrO3 grown by pulsed lased deposition on NdGaO3. Our study shows that our BaZr0.8Y0.2O3 films incorporate a significant amount of Y dopants, and to a lesser extent also Zr ions, substituting for Ba2+, and that these substitutional defects agglomerate forming columnar regions crossing vertically from the surface to the interface the entire film. Our calculations also show that, in regions rich in Y substitutions for both Zr and Ba, the proton transfer process involves nearly zero-energy barriers, indicating that A-site cation substitutions by Y lead to fast transport pathways and hence are responsible for the previously observed enhanced values of the proton conductivity of these perovskite oxide films.

Journal Keywords: Chemical structure; DFT calculations; Binding energy; Lattices; Ions

Subject Areas: Chemistry, Materials, Physics

Instruments: I09-Surface and Interface Structural Analysis

Added On: 04/04/2016 13:44

Discipline Tags:

Surfaces Physics Physical Chemistry Energy Materials Chemistry Materials Science interfaces and thin films Perovskites Metallurgy

Technical Tags:

Spectroscopy X-ray Photoelectron Spectroscopy (XPS) Hard X-ray Photoelectron Spectroscopy (HAXPES)