First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary

T. Tada, S. Kasamatsu, S. Watanabe

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

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).

Original languageEnglish
Title of host publicationECS Transactions - Solid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting
Pages265-272
Number of pages8
Edition51
DOIs
Publication statusPublished - Dec 1 2008
Externally publishedYes
EventSolid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting - Honolulu, HI, United States
Duration: Oct 12 2008Oct 17 2008

Publication series

NameECS Transactions
Number51
Volume16
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

OtherSolid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting
CountryUnited States
CityHonolulu, HI
Period10/12/0810/17/08

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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    Tada, T., Kasamatsu, S., & Watanabe, S. (2008). First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary. In ECS Transactions - Solid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting (51 ed., pp. 265-272). (ECS Transactions; Vol. 16, No. 51). https://doi.org/10.1149/1.3242241