Parameter-free multiscale analysis of hydrogen solubility in Pd nanofilms under hydrogen gas using density functional theory

Ishii, Akio; Nakamura, Nobutomo

Journal of Applied Physics, 2025, 137(6), 064305

Number of Access:223（2025-06-22 17:01 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/100301

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Title
Parameter-free multiscale analysis of hydrogen solubility in Pd nanofilms under hydrogen gas using density functional theory
Creator
NRID
1000080773340 1000080773340
ORCID
0000-0002-9369-6259 0000-0002-9369-6259
researchmap permalink
a_ishii a_ishii
Scopus Author ID
7201558020 7201558020
CreatorName
Ishii, Akio
NRID
1000050452404 1000050452404
researchmap permalink
nnakamura nnakamura
Scopus Author ID
7403356186 7403356186
CreatorName
Nakamura, Nobutomo
Description
Ishii Akio, Nakamura Nobutomo. Journal of Applied Physics 137, 6 (2025) https://doi.org/10.1063/5.0249635.
Abstract
A parameter-free multiscale analysis of hydrogen solubility, hydrogen coverage, and hydrogen bulk concentration for face-centered-cubic Pd nanofilms with a (111) surface under hydrogen gas conditions is proposed using density functional theory and a simple kinetic model. The calculated solubility is quantitatively comparable to that obtained via experimental observations. Although the Pd surface is fully covered by hydrogen in a short time (microseconds to milliseconds) under exposure to 10–10000 ppm hydrogen gas pressure (1.0 atm), the hydrogen concentration in the subsurface or bulk changes significantly on the experimental time scale depending on gas pressure. We confirmed that the hydrogen concentration in the bulk or subsurface of Pd nanofilms (not the Pd surface) plays a role in the resistance change of Pd through comparison between the calculated hydrogen concentration and experimental observations of an electric resistance change caused by exposure to hydrogen gas. A hydrogen sensor requires a 0.1% change in the hydrogen concentration in the bulk to observe a significant change in the electric resistance. Furthermore, we calculated the time-dependent diffusion coefficient of hydrogen in a Pd nanofilm and compared it with the experimental observed one. We also investigated temperature dependency of the solubility and confirmed that the hydrogen gas pressure determines hydrogen solubility in Pd nanofilms at the equilibrium state, whereas the temperature controls the speed to reach the equilibrium state.
Publisher
AIP Publishing
Source Title
Journal of Applied Physics
Volume (Issue)
137(6)
Page
064305
Date of Issued
2025-02-14
Handle URL
https://hdl.handle.net/11094/100301
PISSN
00218979
eISSN
10897550
Relation.isVersionOf
DOI (Publisher Version)
https://doi.org/10.1063/5.0249635
Access Rights
open access
CopyRight
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Ishii Akio, Nakamura Nobutomo. Parameter-free multiscale analysis of hydrogen solubility in Pd nanofilms under hydrogen gas using density functional theory. Journal of Applied Physics 137, 6 (2025) and may be found at https://doi.org/10.1063/5.0249635.
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Accepted Manuscript
Category
学術雑誌論文 Journal Article