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AIMD Study of Oxygen and Water on UO2 Surface

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DOI: 10.23977/erej.2021.050309 | Downloads: 36 | Views: 1142

Author(s)

Jinlong Yue 1, Fei Wang 1, Bin He 1

Affiliation(s)

1 Xi’an High Technology Institute, Xi’an 710025, China

Corresponding Author

Fei Wang

ABSTRACT

The first-principles molecular dynamics method was used to study the adsorption and dissociation of O2 molecules and H2O molecules on the UO2(110) surface, and the adsorption and dissociation at different positions were compared and analyzed. For the case of dissociative adsorption, the radial distribution function is analyzed, and the bonding of U-O bonds is studied.

KEYWORDS

AIMD, Uranium dioxide, adsorption, dissociation

CITE THIS PAPER

Jinlong Yue, Fei Wang, Bin He. AIMD Study of Oxygen and Water on UO2 Surface. Environment, Resource and Ecology Journal (2021) 5: 37-41. DOI: http://dx.doi.org/10.23977/erej.2021.050309.

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