Influences of Surface Substitutional Ti Atom on Hydrogen Adsorption, Dissociation, and Diffusion Behaviors on the α‑U(001) Surface

The hydrogen adsorption, dissociation, and diffusion behaviors on both clean and Ti-doped α-U(001) surfaces are systematically studied with density functional theory method. Through detailed potential energy surface calculations, we find that the dissociation at the bridge sites is energetically mor...

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Veröffentlicht in:	Journal of physical chemistry. C 2014-11, Vol.118 (46), p.26634-26640
Hauptverfasser:	Shi, Peng, Yang, Yu, Ao, Bingyun, Zhang, Ping, Wang, Xiaolin
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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