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

doi:https://doi.org/10.2172/836617

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

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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:: Merinov, Boris; Duin, Adri van; Haile, Sossina; Goddard, III, William A

Publication Date:: 2004-10-30

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

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                    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.

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                    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

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                    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.

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@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}

}

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