@inproceedings{55fe8ceb496346aa9c16931b9c073bd4,
title = "First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary",
abstract = "We have investigated the electronic structures of Ni/H/ZrO2 triple phase boundary (TPB) from first principles. For this purpose, we constructed a novel computational model for the TPB having a point contact of a Ni-tip and ZrO2(111) surface. We examined several locations of the tip with respect to the ZrO2(111) surface, and found that the fee location of the Ni-tip is the most stable point contact TPB. The projected density of states (PDOS) of the apex Ni atom of the point contact TPB shows a large and sharp peak at 0.5 eV above the Fermi level. Such a large peak, on the other hand, is not seen in Ni(111) surface without Ni protrusions. We also revealed that the adsorption of hydrogen atom at the Ni-tip leads to a wider peak of PDOS of the apex Ni atom. The change in the shape of the PDOS suggests that the adsorption of hydrogen atom at the Ni-tip will alter the reactivity of the TPB of Ni-tip/ZrO2(111).",
author = "T. Tada and S. Kasamatsu and S. Watanabe",
year = "2009",
doi = "10.1149/1.3242241",
language = "English",
isbn = "9781615676446",
series = "ECS Transactions",
publisher = "Electrochemical Society Inc.",
number = "51",
pages = "265--272",
booktitle = "ECS Transactions - Solid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting",
edition = "51",
note = "Solid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting ; Conference date: 12-10-2008 Through 17-10-2008",
}