Monte Carlo simulation of hydrogen absorption in palladium and palladium-silver alloys

Hitoshi Kurokawa; Taku Nakayama; Yasunori Kobayashi; Ken Suzuki; Mutsumi Takahashi; Seiichi Takami; Momoji Kubo; Naotsugu Itoh; Parasuraman Selvam; Akira Miyamoto

doi:10.1016/S0920-5861(03)00237-2

Monte Carlo simulation of hydrogen absorption in palladium and palladium-silver alloys

Hitoshi Kurokawa, Taku Nakayama, Yasunori Kobayashi, Ken Suzuki, Mutsumi Takahashi, Seiichi Takami, Momoji Kubo, Naotsugu Itoh, Parasuraman Selvam, Akira Miyamoto

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

A modified Monte Carlo (MC) simulation was performed to investigate the hydrogen absorption behavior in Pd and Pd-Ag alloys of the composition Pd_xAg_1-x (x = 0.7-0.8) under H₂ pressure (0.1MPa) at different temperatures. The present method employed can consider the dissociative adsorption of hydrogen molecule and the subsequent absorption of hydrogen atom by formalizing the relationship between the pressure of hydrogen molecule and hydrogen atom. The potential parameters were determined to reproduce the solution enthalpy of hydrogen in pure metals. The results are in good agreement with experimental findings as well as previous theoretical studies. We confirmed that our method is useful to simulate the absorption of hydrogen in metals and alloys.

Original language	English
Pages (from-to)	233-240
Number of pages	8
Journal	Catalysis Today
Volume	82
Issue number	1-4
DOIs	https://doi.org/10.1016/S0920-5861(03)00237-2
Publication status	Published - 2003 Jul 30

Keywords

Hydrogen absorption
Monte Carlo simulation
Palladium
Palladium-silver alloy

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10.1016/S0920-5861(03)00237-2

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title = "Monte Carlo simulation of hydrogen absorption in palladium and palladium-silver alloys",

abstract = "A modified Monte Carlo (MC) simulation was performed to investigate the hydrogen absorption behavior in Pd and Pd-Ag alloys of the composition PdxAg1-x (x = 0.7-0.8) under H2 pressure (0.1MPa) at different temperatures. The present method employed can consider the dissociative adsorption of hydrogen molecule and the subsequent absorption of hydrogen atom by formalizing the relationship between the pressure of hydrogen molecule and hydrogen atom. The potential parameters were determined to reproduce the solution enthalpy of hydrogen in pure metals. The results are in good agreement with experimental findings as well as previous theoretical studies. We confirmed that our method is useful to simulate the absorption of hydrogen in metals and alloys.",

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T1 - Monte Carlo simulation of hydrogen absorption in palladium and palladium-silver alloys

AU - Kurokawa, Hitoshi

AU - Nakayama, Taku

AU - Kobayashi, Yasunori

AU - Suzuki, Ken

AU - Takahashi, Mutsumi

AU - Takami, Seiichi

AU - Kubo, Momoji

AU - Itoh, Naotsugu

AU - Selvam, Parasuraman

AU - Miyamoto, Akira

PY - 2003/7/30

Y1 - 2003/7/30

N2 - A modified Monte Carlo (MC) simulation was performed to investigate the hydrogen absorption behavior in Pd and Pd-Ag alloys of the composition PdxAg1-x (x = 0.7-0.8) under H2 pressure (0.1MPa) at different temperatures. The present method employed can consider the dissociative adsorption of hydrogen molecule and the subsequent absorption of hydrogen atom by formalizing the relationship between the pressure of hydrogen molecule and hydrogen atom. The potential parameters were determined to reproduce the solution enthalpy of hydrogen in pure metals. The results are in good agreement with experimental findings as well as previous theoretical studies. We confirmed that our method is useful to simulate the absorption of hydrogen in metals and alloys.

AB - A modified Monte Carlo (MC) simulation was performed to investigate the hydrogen absorption behavior in Pd and Pd-Ag alloys of the composition PdxAg1-x (x = 0.7-0.8) under H2 pressure (0.1MPa) at different temperatures. The present method employed can consider the dissociative adsorption of hydrogen molecule and the subsequent absorption of hydrogen atom by formalizing the relationship between the pressure of hydrogen molecule and hydrogen atom. The potential parameters were determined to reproduce the solution enthalpy of hydrogen in pure metals. The results are in good agreement with experimental findings as well as previous theoretical studies. We confirmed that our method is useful to simulate the absorption of hydrogen in metals and alloys.

KW - Hydrogen absorption

KW - Monte Carlo simulation

KW - Palladium

KW - Palladium-silver alloy

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JO - Catalysis Today

JF - Catalysis Today

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Monte Carlo simulation of hydrogen absorption in palladium and palladium-silver alloys

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Keywords

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