Density functional calculations of Ni/ZrO_2 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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