Effect of cations in solution on hydrogen absorption behavior; Theoretical discussion from quantum mechanics

Igarashi, Takahiro ; Otani, Kyohei ; Komatsu, Atsushi ; Kato, Chiaki

We discussed the effect of cations in solution on hydrogen absorption into iron using First-principles calculation with solution approximation. It was confirmed that the Zn ions in solution have a strong chemical bond with the Fe atoms on surface. This leads that the formation of a metal film by Zn adsorption may have inhibited the Fe dissolution reaction and suppressed hydrogen absorption.

Language	:	Japanese
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Meeting title	:	日本鉄鋼協会第182回秋季講演大会
Held date	:	2021/09
Location (city)	:	online
Location (country)	:	日本
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Keywords	:	no keyword
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Registration No. : BB20210589
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