Co-adsorption of O2and H2O onα-uranium (110) surface: A density functional theory study

Qu, Xin; Li, Rusong; He, Bin; Wang, Fei; Yuan, Kailong

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

Cited by 5 publications

(2 citation statements)

References 46 publications

(51 reference statements)

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“…Our calculation results show that the surface energy of surface termination 1 and surface termination 2 is 2.258 and 1.744 J/m 2 , respectively, which is in good agreement with the results achieved by Qu et al (2.26 J/m 2 ) 44 and Mei et al (1.77 J/m 2 ). 49 Surface termination 2 is more stable than surface termination 1, so surface termination 2 is used for our adsorption model.…”

Section: A Adsorption Structuressupporting

confidence: 92%

“…42 The images were relaxed until the maximum residual forces on each atom are less than 0.02 eV/Å. 43 When studying the adsorption of surface H atoms and H 2 molecules, to eliminate the self-interaction of surface atoms at the same position, resulting from the periodic reduplicative slab cell along the z direction, 44 a vacuum layer of 16 Å is set to obtain a real and reliable surface model. From Fig.…”

Section: Methodsmentioning

confidence: 99%

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First-principles study of adsorption, dissociation, and diffusion of hydrogen on α-U (110) surface

Xu,

Qin,

et al. 2024

AIP Advances

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According to the equilibrium crystal shape of α-U, the surface of α-U (110) is more stable and has a larger area fraction than α-U (001). Therefore, the adsorption, dissociation, and diffusion behaviors of H atoms and H2 molecules on the α-U (110) surface were systematically studied by first-principles calculations. The results show that there are only two stable adsorption sites for the H atom: the surface short-bridge site (SB1) and the subsurface short-bridge site (SB2). The adsorption of H2 molecules is divided into chemical adsorption of dissociated H2 molecules and physical adsorption of undissociated H2 molecules, and the LB2-ParL adsorption configuration is the most stable adsorption configuration for H2 molecule adsorption, with an adsorption energy of −0.250 eV. The work function and charge transfer show that adsorption of the H atom or H2 molecule leads to an increase in the work function value of the α-U (110) surface, which enhances the electronic stability of the α-U (110) surface. The projected density of states shows that when the H atom or H2 molecule is close to the α-U (110) surface, the 1s orbital electrons of the H atom will hybridize with the 5f/6d orbital electrons of the nearby surface and subsurface U atoms, and new hybridized orbital peaks appear near the −4.5 eV or −7.3 eV energy level. The climbing image nudged elastic band study shows that the surface free H atoms are very easy to diffuse between the surface short-bridge sites and the subsurface short-bridge sites but the diffusion between the short-bridge site and the triangular center site is extremely difficult.

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Section: A Adsorption Structuressupporting

confidence: 92%