The Diffusion Behaviors of Hydrogen Atoms Inside an Octahedral Pd Nanowire

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Title:	The Diffusion Behaviors of Hydrogen Atoms Inside an Octahedral Pd Nanowire
Authors:	Lin, KH (Lin, Ken-Huang) Lu, JM (Lu, Jian-Ming) Weng, MH (Weng, Meng-Hsiung) Ju, SP (Ju, Shin-Pon) Heish, JY (Heish, Jin-Yuan) Chen, HL (Chen, Hui-Lung) Huang, WC (Huang, Wen-Cheng)
Contributors:	Dept Chem
Keywords:	DFT adsorption dissociation diffusion H-2 Pd nanowire molecular dynamics
Date:	2013-01-01
Issue Date:	2014-03-03 15:23:51 (UTC+8)
Abstract:	In our previous study, we have proven two ultrathin Pd nanowires can prevent from Pd embrittlement. In this study, we further demonstrate the material properties of a larger Pd nanowire. Both classical potential function and density functional theory calculation were used. The results show once the larger Pd nanowire has interior Pd atoms, hydrogen atoms can stably stay within the nanowire. Consequently, the hydrogen embrittlement could happen with a higher probability than two ultrathin Pd nanowires reported in our previous study.
Relation:	INTEGRATED FERROELECTRICS Volume: 146 Issue: 1 Pages: 10-16
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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