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The adsorption and dissociation behaviors of water on the UN (110) surface have been investigated by using DFT + U method in combination with ab initio atomistic thermodynamic simulations. The most stable adsorption site for H, O, and OH adsorption is the uranium bridge site. For a water monomer, the adsorption energies are −0.90, −3.23, and −4.46 eV for the most stable molecular, partially dissociative,...
We have investigated the low-index (111), (110), and (100) surfaces of NpO2 as well as the adsorption and dissociation behaviors of water on these surfaces by using DFT+U method. The calculated surface energies for the (111), (110), and (100) surfaces are 0.81, 1.14, and 1.67Jm−2, respectively. Based on our calculations, the presence of surface oxygen vacancy enhances the dissociation adsorption of...
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