Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles

Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

To understand the enhanced effects and new hydrogen absorption properties of metal nanoparticles, we theoretically investigated the hydrogen absorption in Pd nanoparticles, adopting the Pd405 model of ca. 2.5 nm by using density functional theory. Pd405 showed inhomogeneous geometric features, especially near the surface region. The hydrogen absorptions in octahedral (O) and tetrahedral (T) sites near the core region were stable and unstable, respectively, similar to the Pd bulk. We clearly demonstrated the possibility of hydrogen absorption in T sites near the surface of Pd405. The flexible volume change and the difference in hydrogen position relative to the center of mass of the T site that we observed are important factors for stable hydrogen absorption in T sites of Pd nanoparticles. In addition, we discuss the differences in hydrogen diffusion mechanisms in the core and near surface regions, based on the stability of hydrogen absorption in O and T sites.

Original languageEnglish
Article number034705
JournalJournal of Chemical Physics
Volume148
Issue number3
DOIs
Publication statusPublished - Jan 21 2018

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occupation
Hydrogen
Nanoparticles
nanoparticles
hydrogen
Metal nanoparticles
Density functional theory
center of mass
density functional theory
metals

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles. / Ishimoto, Takayoshi; Koyama, Michihisa.

In: Journal of Chemical Physics, Vol. 148, No. 3, 034705, 21.01.2018.

Research output: Contribution to journalArticle

Ishimoto, Takayoshi ; Koyama, Michihisa. / Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles. In: Journal of Chemical Physics. 2018 ; Vol. 148, No. 3.
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