Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism

被引：0

作者：

Shan, Na ^{[1
]}

Gao, Tao ^{[1
]}

机构：

[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

MATERIALS | 2024年 / 17卷 / 03期

关键词：

reaction mechanism; ab initio; density functional theory; topology analysis; microscopic reaction mechanism; GAS-PHASE CHEMISTRY; URANIUM IONS U+; COMPLEXES; HYDRATION; URANYL; WATER; INSIGHTS; TH2+; U2+; TH+;

D O I：

10.3390/ma17030572

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：11

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