کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7967409 | 1514191 | 2014 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of water adsorption and dissociation on the UO2 (1Â 1Â 1), (1Â 1Â 0) and (1Â 0Â 0) surfaces
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
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چکیده انگلیسی
The adsorption and dissociation behaviors of water molecule on the UO2 (1Â 1Â 1), (1Â 1Â 0) and (1Â 0Â 0) surfaces were investigated using first-principles methods within the DFT+U framework. For a single water molecule at 1/4Â ML coverage, the molecular adsorption exhibits comparable adsorption energies with the dissociative adsorption on the (1Â 1Â 1) surface, while it is far less stable than the dissociative adsorption on the (1Â 1Â 0) and (1Â 0Â 0) surfaces. We find that the adsorbed molecular and dissociative water tend to cluster on low-index UO2 surfaces by forming hydrogen-bond networks. The adsorption stability of water depends on the synergistic effect of hydrogen bonding interaction and steric effect between adsorbates. The mixed adsorption configuration of molecular and dissociative water in 1:1Â mol ratio is found to be thermally more stable on the UO2 (1Â 1Â 1) and (1Â 1Â 0) surfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 454, Issues 1â3, November 2014, Pages 446-454
Journal: Journal of Nuclear Materials - Volume 454, Issues 1â3, November 2014, Pages 446-454
نویسندگان
Tao Bo, Jian-Hui Lan, Yao-Lin Zhao, Yu-Juan Zhang, Chao-Hui He, Zhi-Fang Chai, Wei-Qun Shi,