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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1021/la300305m
|2 doi
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|a pubmed24n0720.xml
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|a DE-627
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|e rakwb
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|a eng
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1 |
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|a Weng, Meng Hsiung
|e verfasserin
|4 aut
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|a Kinetics and mechanisms for the adsorption, dissociation, and diffusion of hydrogen in Ni and Ni/YSZ slabs
|b a DFT study
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|c 2012
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 07.08.2012
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|a Date Revised 03.04.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a 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 H(2) molecule is found to preferentially absorb on a Top (T) site with side-on configuration on the Ni(100) surface, while the H-atom is strongly bound at a fcc Hollow (H) site. The barrier for the H(2) dissociation on both surfaces is calculated to be only ~0.1 eV. The potential energy pathways of H diffusion on pure Ni and Ni/YSZ with the two different interfaces are studied. Our calculated results show that the H-atom diffusion occurs via surface path rather than the bulk path. For the bulk path in Ni/YSZ, H-atom migration can occur more readily at the Ni/cation interface compared to the Ni/O interface. The existence of vacancy in the interface region is found to improve the mobility of H-atoms at the interface of Ni/YSZ slab. The rate constants for hydrogen dissociation and diffusion in pure Ni and Ni/YSZ are predicted
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|a Journal Article
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1 |
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|a Chen, Hsin-Tsung
|e verfasserin
|4 aut
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1 |
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|a Wang, Yao-Chun
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ju, Shin-Pon
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Chang, Jee-Gong
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Lin, M C
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 28(2012), 13 vom: 03. Apr., Seite 5596-605
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
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|g volume:28
|g year:2012
|g number:13
|g day:03
|g month:04
|g pages:5596-605
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|u http://dx.doi.org/10.1021/la300305m
|3 Volltext
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