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 language | English |
|---|---|
| Article number | 034705 |
| Journal | Journal of Chemical Physics |
| Volume | 148 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Jan 21 2018 |
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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 journal › Article
}
TY - JOUR
T1 - Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
PY - 2018/1/21
Y1 - 2018/1/21
N2 - 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.
AB - 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.
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U2 - 10.1063/1.5005976
DO - 10.1063/1.5005976
M3 - Article
AN - SCOPUS:85041445675
VL - 148
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
M1 - 034705
ER -