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<sub>2</sub>, and that this reaction is exoth...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-01-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/17/3/572 |
| _version_ | 1797318508801949696 |
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| author | Na Shan Tao Gao |
| author_facet | Na Shan Tao Gao |
| author_sort | Na Shan |
| collection | DOAJ |
| description | 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<sub>2</sub>, 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. |
| first_indexed | 2024-03-08T03:53:27Z |
| format | Article |
| id | doaj.art-28e935a2b8d047f19401d27900ff62ed |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-08T03:53:27Z |
| publishDate | 2024-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-28e935a2b8d047f19401d27900ff62ed2024-02-09T15:17:12ZengMDPI AGMaterials1996-19442024-01-0117357210.3390/ma17030572Ab Initio Density Functional Theory Calculation: Americium Hydrolysis MechanismNa Shan0Tao Gao1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaThe 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<sub>2</sub>, 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.https://www.mdpi.com/1996-1944/17/3/572reaction mechanismab initiodensity functional theorytopology analysismicroscopic reaction mechanism |
| spellingShingle | Na Shan Tao Gao Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism Materials reaction mechanism ab initio density functional theory topology analysis microscopic reaction mechanism |
| title | Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism |
| title_full | Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism |
| title_fullStr | Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism |
| title_full_unstemmed | Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism |
| title_short | Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism |
| title_sort | ab initio density functional theory calculation americium hydrolysis mechanism |
| topic | reaction mechanism ab initio density functional theory topology analysis microscopic reaction mechanism |
| url | https://www.mdpi.com/1996-1944/17/3/572 |
| work_keys_str_mv | AT nashan abinitiodensityfunctionaltheorycalculationamericiumhydrolysismechanism AT taogao abinitiodensityfunctionaltheorycalculationamericiumhydrolysismechanism |