Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism

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 H , and that this reaction is exothermic. The interaction...

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Bibliographic Details
Published inMaterials Vol. 17; no. 3; p. 572
Main Authors Shan, Na, Gao, Tao
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 25.01.2024
Subjects
ab initio
Americium
Density functional theory
Density functionals
Electrons
Energy
Exothermic reactions
Hydrolysis
Isotopes
Mathematical analysis
microscopic reaction mechanism
Nuclear industry
Nuclear power plants
Radioactive wastes
Radioisotopes
reaction mechanism
Reaction mechanisms
topology analysis
ab initio
microscopic reaction mechanism
topology analysis
reaction mechanism
density functional theory
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Summary: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 H , 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.
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ISSN:1996-1944
1996-1944
DOI:10.3390/ma17030572