Publications by authors named "Eddy M Lontchi"
Article Synopsis
- The study examines the hydrolysis reactions of actinide oxides ThO, PaO, UO, and triplet NpO, using advanced computational methods (CCSD(T) and B3LYP) to understand their energetics.
- Hydrolysis begins with the formation of a Lewis acid/base adduct with water, leading to proton transfer and the formation of dihydroxide, which continues until the oxide is fully hydrolyzed.
- ThO shows a preference for reacting at terminal oxo groups, while UO and NpO react at bridging oxygens; overall, UO and NpO formations are more favored when more water molecules are added, with stability decreasing as hydroxyl groups increase.
The energetics of hydrolysis reactions for high oxidation states of oxo/hydroxo monomeric actinide species (ThO, PaO, UO, PaO(OH), UO(OH), UO, NpO, NpO(OH), and PuO(OH)) were calculated at the CCSD(T) level. The first step is the formation of a Lewis acid/base adduct with HO (hydration), followed by a proton transfer to form a dihydroxide molecule (hydrolysis); this process is repeated until all oxo groups are hydrolyzed. The physisorption (hydration) for each HO addition was predicted to be exothermic, ca.
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