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

Huang, Huang; Zhu, Min; Wu, Fei; Li, Longxian; Li, Yan

doi:10.1039/d4ra01015a

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

Abstract: Water molecules adsorb on the surface of PuO2 in molecular, dissociated, or mixed states, and intermolecular hydrogen bonds play an important role in surface behavior.

Cited by 4 publications

References 39 publications

Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study

Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study

The role of surface modification in the interactions between CdTe quantum dots and ABC transporters in lung cancer cells

Unravelling heterogenous adsorption performance of hydrochar particle and key properties in heavy metal immobilization relative to corresponding residual bulk hydrochar

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