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Title: REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS

Abstract

Based on quantum mechanical data obtained for the Y-doped BaZrO{sub 3} electrolyte and Ni-anode Reactive Force Field parameters have been developed for further molecular dynamics simulations of the proton diffusion and electrode/electrolyte interfaces. Electronic and atomic structures of different terminations of the (001) BaZrO{sub 3} surface have been studied using first-principles calculations. 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. Fuel cell test of a Y-doped BaZrO{sub 3} thin film using platinum ink for both electrodes have been performed. The obtained results shows that a robust method for fabricating crack-free thin membranes, as well as methods for sealing anode and cathode chambers, have successfully been developed.

Authors:
; ; ;
Publication Date:
Research Org.:
California Institute of Technology (US)
Sponsoring Org.:
(US)
OSTI Identifier:
836617
DOE Contract Number:  
FC26-02NT41631
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 30 Oct 2004
Country of Publication:
United States
Language:
English
Subject:
30 DIRECT ENERGY CONVERSION; ANODES; CATHODES; CERAMICS; COMBUSTION; DIFFUSION; ELECTRODES; ELECTROLYTES; FUEL CELLS; GLYCINE; MEMBRANES; NITRATES; PLATINUM; PROTONS; THIN FILMS

Citation Formats

Merinov, Boris, Duin, Adri van, Haile, Sossina, and Goddard, III, William A. REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS. United States: N. p., 2004. Web. doi:10.2172/836617.
Merinov, Boris, Duin, Adri van, Haile, Sossina, & Goddard, III, William A. REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS. United States. https://doi.org/10.2172/836617
Merinov, Boris, Duin, Adri van, Haile, Sossina, and Goddard, III, William A. Sat . "REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS". United States. https://doi.org/10.2172/836617. https://www.osti.gov/servlets/purl/836617.
@article{osti_836617,
title = {REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS},
author = {Merinov, Boris and Duin, Adri van and Haile, Sossina and Goddard, III, William A},
abstractNote = {Based on quantum mechanical data obtained for the Y-doped BaZrO{sub 3} electrolyte and Ni-anode Reactive Force Field parameters have been developed for further molecular dynamics simulations of the proton diffusion and electrode/electrolyte interfaces. Electronic and atomic structures of different terminations of the (001) BaZrO{sub 3} surface have been studied using first-principles calculations. 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. Fuel cell test of a Y-doped BaZrO{sub 3} thin film using platinum ink for both electrodes have been performed. The obtained results shows that a robust method for fabricating crack-free thin membranes, as well as methods for sealing anode and cathode chambers, have successfully been developed.},
doi = {10.2172/836617},
url = {https://www.osti.gov/biblio/836617}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2004},
month = {10}
}