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
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی هسته ای و مهندسی
پیش نمایش صفحه اول مقاله
First-principles study of the adsorption properties of atoms and molecules on UN2 (001) surface
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
نویسندگان
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