Activation energies for proton migration in M-doped BaZrO3 (M = Y or Zn): A first principles calculations

Title
Activation energies for proton migration in M-doped BaZrO3 (M = Y or Zn): A first principles calculations
Authors
김대희정용찬박종성김병국김영철
Issue Date
2010-04
Publisher
2010 Materials Society Spring Meeting
Abstract
Among the perovskite oxide materials, rare earth doped barium zirconate (RE-BaZrO3, RE-BZO) has been researched as a proton conducting material for applications in a variety of electrochemical devices, including solid oxide fuel cells (SOFCs), electrolysis cells, and hydrogen pumps. We studied the activation energies for the proton migration path in BaZr1-xMxO3-0.5x or 3-x (M=Y, Zn) using density functional theory (DFT). Y attracted a proton because it showed less positive valency than Zr. An energy of 0.45 eV was required to rotate a proton bonded to the second nearest O from Y by 90 degrees and this value was the highest energy barrier for the migration of the proton. This result was well-matched with the experimentally determined value, 0.46 eV. Zn attracted a proton further because it showed less positive valency than Y. An energy of 0.80 eV was required to transfer a proton from the first nearest O to the second nearest O, which was also the highest energy barrier for the migration of the proton. This result explains why ZnO causes an adverse effect on proton conduction, even though it aids the sintering of BZO at lower temperatures.
URI
http://pubs.kist.re.kr/handle/201004/39448
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KIST Publication > Conference Paper
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