کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5453959 | 1514153 | 2017 | 30 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of the adsorption properties of atoms and molecules on UN2 (001) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
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چکیده انگلیسی
Uranium nitrides are one kind of accident-tolerant fuels and have been paid more attention recently. With the first-principles Density-Functional Theory (DFT) calculations, the adsorptions properties of some typical atoms, molecules and radical (including O, H, H2, O2, H2O and OH) adsorbed on the UN2 (001) surface have been studied in the present work. The preferred sites and stable configurations for those adsorbates on the UN2 (001) surface have been obtained. It's found that O or H atom prefers to be adsorbed at the bridge site; O2 adsorption will dissociate into two O atoms and occupy the nearest neighbor bridge sites; the interaction between H2 molecule and the UN2 (001) surface is very weak; OH prefers to occupy the bridge site with its O-H bond vertical to the surface; the surface adsorption of H2O is non-dissociated and adsorption energies are dependent on the initial structures and adsorption modes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 493, September 2017, Pages 124-131
Journal: Journal of Nuclear Materials - Volume 493, September 2017, Pages 124-131
نویسندگان
Mengjuan Xu, Guangdong Liu, Bingyun Ao, Piheng Chen, Wangyu Hu, Huiqiu Deng,