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

研究成果: Article査読

11 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)233-240
ページ数8
ジャーナルCatalysis Today
82
1-4
DOI
出版ステータスPublished - 2003 7 30

ASJC Scopus subject areas

  • 触媒
  • プロセス化学およびプロセス工学

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