Ab initio molecular dynamics study of the interaction of plutonium with oxygen in the gas phase

Wang, Qingqing; Luo, Wenbin; Wang, Xiaoli; Gao, Tao

doi:10.1039/c7ra03745g

Cited by 2 publications

(3 citation statements)

References 56 publications

(61 reference statements)

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“…The PDOS of Li + and ion-conducting moieties do not overlap in the bonding region below the Fermi level. Moreover, the atomic charges of Li + and ion-conducting moieties remained almost unchanged after Li + binding (table S4), indicating that chemical bonds between them may not be formed (39)(40)(41)(42).…”

Section: Discussionmentioning

confidence: 99%

Ion slippage through Li ⁺ -centered G-quadruplex

et al. 2022

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Single-ion conductors have garnered attention in energy storage systems as a promising alternative to currently widespread electrolytes that allow migration of cations and anions. However, ion transport phenomena of most single-ion conductors are affected by strong ion (e.g., Li + )–ion (immobilized anionic domains) interactions and tortuous paths, which pose an obstacle to achieving performance breakthroughs. Here, we present a Li + -centered G-quadruplex (LiGQ) as a class of single-ion conductor based on directional Li + slippage at the microscopic level. A guanine derivative with liquid crystalline moieties is self-assembled to form a hexagonal ordered columnar structure in the LiGQ, thereby yielding one-dimensional central channels that provide weak ion-dipole interaction and straightforward ionic pathways. The LiGQ exhibits weak Li + binding energy and low activation energy for ion conduction, verifying its viability as a new electrolyte design.

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Section: Discussionmentioning

confidence: 99%

Ion slippage through Li ⁺ -centered G-quadruplex

et al. 2022

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“…Thermodynamically speaking, under the oxygen atmosphere, the final product of the plutonium reaction is PuO 2 , which is stable. [25,26] However, in recent years, researchers have continuously proved the existence of PuO 3 . The experimental research by C. Ronchi et al proved that in the presence of steam and oxygen, plutonium is mainly released in the form of PuO 3 (g) and PuO 2 (OH) 2 (g).…”

Section: Introductionmentioning

confidence: 99%

“…Thermodynamically speaking, under the oxygen atmosphere, the final product of the plutonium reaction is PuO 2 , which is stable [25,26] . However, in recent years, researchers have continuously proved the existence of PuO 3 .…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Molecular Dynamics Study, the Reaction Mechanism and Topological Properties of the Microscopic Interaction of PuO₂ and H₂O

et al. 2022

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Density functional theory (DFT) and transition state theory(TST) were used to study the interaction between PuO 2 and H 2 O. Firstly, we considered all possible spin states. The wave function was tested and optimized to get a stable configuration, and a minimal energy path(MEP) was derived so that the internuclear separations and interaction energy can be reasonably evaluated. Moreover, various topological analysis methods were used to investigate the changes in bonds during the interaction process. The localized orbital bonding analysis (LOBA) method was used to study the changes in the valence state of the product. The density of states diagram was drawn to analyze the contribution of 5 f orbital in the reaction process. And with the help of natural bond orbit (NBO) analysis, the bond orbit information was described. Finally, the reaction rate constant was calculated using the variational transition state theory (VTST). The current research provides necessary theoretical data support for the follow-up related theoretical experimental research.

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Ab initio molecular dynamics study of the interaction of plutonium with oxygen in the gas phase

Abstract: There are two kinds of plutonium surface corrosion, one of which is oxidation between plutonium and oxygen or oxygen compounds.

Cited by 2 publications

References 56 publications

Ion slippage through Li ⁺ -centered G-quadruplex

Ion slippage through Li ⁺ -centered G-quadruplex

Ab Initio Molecular Dynamics Study, the Reaction Mechanism and Topological Properties of the Microscopic Interaction of PuO₂ and H₂O

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Ab initio molecular dynamics study of the interaction of plutonium with oxygen in the gas phase

Abstract: There are two kinds of plutonium surface corrosion, one of which is oxidation between plutonium and oxygen or oxygen compounds.

Cited by 2 publications

References 56 publications

Ion slippage through Li + -centered G-quadruplex

Ion slippage through Li + -centered G-quadruplex

Ab Initio Molecular Dynamics Study, the Reaction Mechanism and Topological Properties of the Microscopic Interaction of PuO2 and H2O

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Ion slippage through Li ⁺ -centered G-quadruplex

Ion slippage through Li ⁺ -centered G-quadruplex

Ab Initio Molecular Dynamics Study, the Reaction Mechanism and Topological Properties of the Microscopic Interaction of PuO₂ and H₂O