{Reference Type}: Journal Article
{Title}: Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism.
{Author}: Shan N;Gao T;
{Journal}: Materials (Basel)
{Volume}: 17
{Issue}: 3
{Year}: 2024 Jan 25
{Factor}: 3.748
{DOI}: 10.3390/ma17030572
{Abstract}: The hydrolysis mechanism of americium was calculated using density functional theory, and the detailed microscopic reaction mechanism was obtained. The results show that americium reacts with water along the octet state to produce oxides and H2, and that this reaction is exothermic. The interaction between Am and O atoms gradually changes from initially electrostatic interaction to covalent interaction, and continues to strengthen. During the reaction process, Am atoms always lose electrons, the 5f orbital is obviously involved, and there is df orbital hybridization. This study provides the necessary theoretical data support for the theoretical and experimental study of the actinide system.