Open AccessEnhanced Power Stability for Proton Conducting Solid Oxides Fuel Cells. Calculated energy barriers for proton diffusion in Y-doped BaZrO3. Potential electrode materials for application in proton ceramic fuel cells.
Author(s) -
Boris V. Merinov,
Sossina M. Haile,
William A. Goddard
Publication year - 2005
Language(s) - English
Resource type - Reports
DOI - 10.2172/876771
Subject(s) - materials science , cathode , electrolyte , doping , anode , ceramic , inorganic chemistry , octahedron , proton , analytical chemistry (journal) , chemistry , electrode , crystallography , crystal structure , composite material , optoelectronics , physics , quantum mechanics , chromatography
A series of Quantum Mechanical (QM) calculations on Y-doped BaZrO{sub 3} (BYZ) periodic structures have been performed and calculated energy barriers for the intra-octahedra and inter-octahedra proton transfer have been found. The inter-octahedra proton transfer dominates in the BYZ electrolyte. Several potential cathode materials for the Y-doped BaZrO{sub 3} system were synthesized via glycine nitrate combustion method. Of the five potential cathode materials examined BaZr{sub 0.40}Pr{sub 0.40}Gd{sub 0.20}O{sub 3} and BaZr{sub 0.60}Y{sub 0.20}Co{sub 0.20}O{sub 3} appear to be the most promising for further applications in proton ceramic fuel cells (PCFCs). Potential anode electrocatalysts (metals) have been screened for reactivity with BaZr{sub 1-x}Y{sub x}O{sub 3-d}, fabrication compatibility, and chemical stability in fuel cell environment