TY - GEN
T1 - Systematic modeling for triple phase boundary of Ni/ZrO2 SOFC anode from first principles
AU - Tada, T.
PY - 2015/1/1
Y1 - 2015/1/1
N2 - Density functional calculations of Ni/ZrO2 triple phase boundary (TPB) were carried out, and a systematic modeling for atomic TPB model is proposed. Ni-slab based TPB and Ni-cluster based TPB models were constructed according to the systematic modeling and used for electronic structure calculations. It is found that Ni-slab based TPB is more suitable than Ni-cluster based TPB for the reasons that 1) the electronic states of Ni in the Ni-slab based TPB are almost comparable to those of Ni bulk, whereas those in the Ni-cluster based TPB are clearly different from those of Ni bulk, and 2) calculated reaction energies in oxygen spillover with Ni-slab based TPB are almost insensitive to the thickness of Ni-slab, whereas those with Ni-cluster based TPB shows scattered reaction energies depending on the number of Ni atoms in the cluster and the shape of the cluster.
AB - Density functional calculations of Ni/ZrO2 triple phase boundary (TPB) were carried out, and a systematic modeling for atomic TPB model is proposed. Ni-slab based TPB and Ni-cluster based TPB models were constructed according to the systematic modeling and used for electronic structure calculations. It is found that Ni-slab based TPB is more suitable than Ni-cluster based TPB for the reasons that 1) the electronic states of Ni in the Ni-slab based TPB are almost comparable to those of Ni bulk, whereas those in the Ni-cluster based TPB are clearly different from those of Ni bulk, and 2) calculated reaction energies in oxygen spillover with Ni-slab based TPB are almost insensitive to the thickness of Ni-slab, whereas those with Ni-cluster based TPB shows scattered reaction energies depending on the number of Ni atoms in the cluster and the shape of the cluster.
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U2 - 10.1149/06801.2875ecst
DO - 10.1149/06801.2875ecst
M3 - Conference contribution
T3 - ECS Transactions
SP - 2875
EP - 2885
BT - Solid Oxide Fuel Cells 14, SOFC 2015
A2 - Singhal, S. C.
A2 - Eguchi, K.
PB - Electrochemical Society Inc.
T2 - 14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage
Y2 - 26 July 2015 through 31 July 2015
ER -