Co-adsorption of O2 and H2O on α-uranium (110) surface: A density functional theory study

doi:10.1088/1674-1056/27/7/076501

Abstract 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 H₂O molecules to α-U(110) surface. The calculation results show that DFT+U method with U_eff=1.5 eV 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 O₂ and H₂O molecules are investigated separated. The O₂ dissociates spontaneously in all initial configurations. For the adsorption of H₂O molecule, both molecular and dissociative adsorptionsoccur. Through calculations of co-adsorption, it can be confirmed that the inhibition effect of O₂ 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.

Keywords: co-adsorption α-U(110) surface DFT+U inhibition mechanism

Received: 24 November 2017
Revised: 02 April 2018
Accepted manuscript online:

PACS:	65.40.gp	(Surface energy)
	68.35.-p	(Solid surfaces and solid-solid interfaces: structure and energetics)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Nature Science Foundation of China (Grant Nos. 51401237, 11474358, and 51271198).

Corresponding Authors: Ru-Song Li
E-mail: rusong231@126.com

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Xin Qu(瞿鑫), Ru-Song Li(李如松), Bin He(何彬), Fei Wang(王飞), Kai-Long Yuan(袁凯龙) Co-adsorption of O₂ and H₂O on α-uranium (110) surface: A density functional theory study 2018 Chin. Phys. B 27 076501

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Co-adsorption of O2 and H2O on α-uranium (110) surface: A density functional theory study

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Co-adsorption of O₂ and H₂O on α-uranium (110) surface: A density functional theory study