TY - GEN
T1 - First-principles study of dopant effect on hydrogen oxidation in anode of solid oxide fuel cell
AU - Iskandarov, A. M.
AU - Tada, T.
N1 - Funding Information:
This work was supported by JST-CREST project for Phase Interface Science of Highly Efficient Energy Utilization (JPMJCR11C2, 11103789).
Publisher Copyright:
© The Electrochemical Society.
PY - 2017/5/30
Y1 - 2017/5/30
N2 - We investigated effect of cation dopants in zirconia on mechanisms of hydrogen oxidation reaction at pore/nickel/dopedzirconia boundary. This study is performed by means of density functional theory simulations. We consider the following trivalent dopants: Y, Sc, Al. According to the calculated energy barriers, hydrogen oxidation at the Y- and Sc-doped boundaries should undergo via "on-boundary" mechanism when water molecule is formed at the immediate proximity of the boundary. However, at Al-doped boundaries, the O spillover mechanism, when water molecule is formed on nickel surface, should become dominant.
AB - We investigated effect of cation dopants in zirconia on mechanisms of hydrogen oxidation reaction at pore/nickel/dopedzirconia boundary. This study is performed by means of density functional theory simulations. We consider the following trivalent dopants: Y, Sc, Al. According to the calculated energy barriers, hydrogen oxidation at the Y- and Sc-doped boundaries should undergo via "on-boundary" mechanism when water molecule is formed at the immediate proximity of the boundary. However, at Al-doped boundaries, the O spillover mechanism, when water molecule is formed on nickel surface, should become dominant.
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U2 - 10.1149/07801.1469ecst
DO - 10.1149/07801.1469ecst
M3 - Conference contribution
AN - SCOPUS:85028449523
T3 - ECS Transactions
SP - 1469
EP - 1475
BT - ECS Transactions
A2 - Singhal, S. C.
A2 - Kawada, T.
PB - Electrochemical Society Inc.
T2 - 15th International Symposium on Solid Oxide Fuel Cells, SOFC 2017
Y2 - 23 July 2017 through 28 July 2017
ER -