Polaron modulation mechanism of H2O and CO2 adsorption on PuO2(111) surface

Zhang, Le; Sun, Bin; Zhang, Qili; Liu, Haifeng; Liu, Kezhao; Song, Haifeng

doi:10.1016/j.apsusc.2020.146164

Cited by 15 publications

(3 citation statements)

References 44 publications

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“…The adsorption and dissociation of H 2 O on AnO 2 surfaces have been extensively studied in several papers [44,53,54,64,65]. H 2 O molecules can adsorb on surfaces in the molecular form or the dissociated form.…”

Section: Adsorption and Dissociation Of H 2 O On Ano 2 Surfacesmentioning

confidence: 99%

Water on Actinide Dioxide Surfaces: A Review of Recent Progress

2020

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The fluorite structured actinide dioxides (AnO2), especially UO2, are the most common nuclear fuel materials. A comprehensive understanding of their surface chemistry is critical because of its relevance to the safe handling, usage, and storage of nuclear fuels. Because of the ubiquitous nature of water (H2O), its interaction with AnO2 has attracted significant attention for its significance in studies of nuclear fuels corrosion and the long-term storage of nuclear wastes. The last few years have seen extensive experimental and theoretical studies on the H2O–AnO2 interaction. Herein, we present a brief review of recent advances in this area. We focus on the atomic structures of AnO2 surfaces, the surface energies, surface oxygen vacancies, their influence on the oxidation states of actinide atoms, and the adsorption and reactions of H2O on stoichiometric and reduced AnO2 surfaces. Finally, a summary and outlook of future studies on surface chemistry of AnO2 are given. We intend for this review to encourage broader interests and further studies on AnO2 surfaces.

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Section: Adsorption and Dissociation Of H 2 O On Ano 2 Surfacesmentioning

confidence: 99%

Water on Actinide Dioxide Surfaces: A Review of Recent Progress

2020

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“…The adsorbed H 2 O tends to dissociate into hydrogen atoms and hydroxyl groups in addition to dissociating into hydrogen molecules and oxygen atoms. Zhang Le et al [17][18][19][20] conducted a series of studies on the interaction between H 2 O and plutonium oxides. They rst analyzed the modulation mechanism of H 2 O polarons adsorbed on the surface of PuO 2 (111), and found during the comparison with CO 2 that electron polarons tend to promote H 2 O adsorption, while hole polarons tend to promote CO 2 adsorption.…”

Section: Introductionmentioning

confidence: 99%

Adsorption, dissociation and diffusion behavior of H₂O on the PuO₂(111) surface from DFT + U-D3: the role of hydrogen bonding

Huang,

Zhu,

et al. 2024

RSC Adv.

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“…1,8 In reality, under various external environments, PuO 2 with a uorite structure is non-stoichiometric. 10,12,13 The stoichiometry of PuO 2 is known to have a signicant impact on important physical properties like lattice parameters, thermodynamical stability, and melting temperature. 14 Therefore, it is essential to investigate the characteristics of defects in non-stoichiometric PuO 2 composition to understand the variation in its physical properties.…”

Section: Introductionmentioning

confidence: 99%