Kinetics and Mechanisms for the Adsorption, Dissociation, and Diffusion of Hydrogen in Ni and Ni/YSZ Slabs: A DFT Study

The adsorption, dissociation, and diffusion of hydrogen in Ni(100) and Ni(100)/YSZ(100) slabs with two different interfaces (Ni/cation and Ni/O interface) have been studied by the density functional theory (DFT) with the Perdew–Wang functional. The H2 molecule is found to preferentially absorb on a...

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Veröffentlicht in:	Langmuir 2012-04, Vol.28 (13), p.5596-5605
Hauptverfasser:	Weng, Meng Hsiung, Chen, Hsin-Tsung, Wang, Yao-Chun, Ju, Shin-Pon, Chang, Jee-Gong, Lin, M. C
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Exact sciences and technology General and physical chemistry Surface physical chemistry
Online-Zugang:	Volltext
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