Co-adsorption of O_2 and H_2O on α-uranium(110) surface:A density functional theory study |
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引用本文: | 瞿鑫,李如松,何彬,王飞,袁凯龙.Co-adsorption of O_2 and H_2O on α-uranium(110) surface:A density functional theory study[J].中国物理 B,2018(7). |
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作者姓名: | 瞿鑫 李如松 何彬 王飞 袁凯龙 |
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摘 要: | First-principles calculations based on density functional theory corrected by Hubbard parameter U(DFT+U) are applied to the study on the co-adsorption of O2 and H_2O molecules to α-U(110) surface. The calculation results show that DFT+U method with Ueff= 1.5 e V can yield the experimental results of lattice constant and elastic modulus of α-uranium bulk well. Of all 7 low index surfaces of α-uranium, the(001) surface is the most stable with lowest surface energy while the(110) surface possesses the strongest activity with the highest surface energy. The adsorptions of O_2 and H_2O molecules are investigated separated. The O_2 dissociates spontaneously in all initial configurations. For the adsorption of H_2O molecule,both molecular and dissociative adsorptionsoccur. Through calculations of co-adsorption, it can be confirmed that the inhibition effect of O_2 on the corrosion of uranium by water vapor originates from the preferential adsorption mechanism,while the consumption of H atoms by O atoms exerted little influence on the corrosion of uranium.
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