Oxygen adsorption and diffusion on γ-U(0 0 1) surface: Effect of titanium

Liu, Guangdong; Liu, Zhixiao; Ao, Bingyun; Hu, Wangyu; Deng, Hui

doi:10.1016/j.commatsci.2017.12.002

Cited by 16 publications

(5 citation statements)

References 51 publications

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“…[85][86][87][88][89][90] If one begins by considering atomic oxygen adsorption on a bare metal surface, then the complexity at the atomic level has to be appreciated. 91 Each configuration has its own energy, which will determine how stable the configuration is compared to another. As atoms diffuse around, according to the thermally-driven random walk, the configurations with the lowest energy will be the most stable.…”

Section: Oxidation Of Metallic Surfacesmentioning

confidence: 99%

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

Taylor

2019

CORROSION

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The utility of density functional theory (DFT) for modeling in materials science and engineering with a focus on corrosion, is broadly introduced, along with an introduction to the technique, its inputs and outputs, and the risks and benefits. Case studies from the literature in which DFT is applied to problems such as the simulation of the properties of corrosion inhibitors, oxidation of metallic surfaces, localized corrosion, and the dissolution of metallic materials are then reviewed. Some speculations as to the future utility of DFT to further corrosion science and engineering are then made.

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Section: Oxidation Of Metallic Surfacesmentioning

confidence: 99%

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

Taylor

2019

CORROSION

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“…Therefore, the study of the interaction mechanism between the Due to the exceptional mechanical properties of γ-U, it has attracted significant attention from researchers, particularly about the adsorptions of small molecules containing oxygen on its (100) and (110) surfaces by using density function theory (DFT). Liu et al [13] investigated the O adsorption and diffusion behaviors on the clean and Ti-decorated γ-U (001) surfaces based on DFT, they found that hollow and bridged positions are better adsorption sites, and that Ti and O atoms form Ti-O chemical bonds, which can enhance the adsorption of O atoms and hinder their diffusion. Ray et al [14][15][16] studied O, O 2 , and CO adsorption on γ-U (100) surface using the generalized gradient approximation to density functional theory and found that the bridge position of the (100) surface is the most favorable site for oxygen adsorption.…”

Section: Introductionmentioning

confidence: 99%

The dissociation of H₂O on the γ-U (110) and (100) surfaces: an ab initio study

Yang,

Zhu,

Xie

et al. 2024

J. Phys.: Condens. Matter

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The dissociation of H2O on γ-U (110) and γ-U (100) surfaces has been studied by using ab initio molecular dynamics simulations at an elevated temperature of 800 K. The simulation results show the dissociation of H2O into the OH group and H atom, which are finally adsorbed on the uranium surface. The dissociation results from electronic interactions between surface uranium 6d/5 f states and the s orbitals of H and the 2p orbitals of O. Additionally, the hybridization between the 6d orbital of surface uranium and the 2p orbital of oxygen plays a dominant role in dissociative adsorption. A significant charge transfer from the uranium surface to the O and H atoms is observed, indicating the formation of U–O and U–H chemical bonds. Specifically, for γ-U (110) surface, the most preferred site for OH is the 3-fold hollow site and H occupies the bridge site or the 3-fold hollow site. On the other hand, for γ-U (100) surface, OH prefers to adsorb on the bridge site and H occupies the 3-fold hollow site or the bridge site. Furthermore, when H2O is placed on the TOP site, its initial dissociation on the γ-U (110) surface is easier compared to the γ-U (100) surface.

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“…目前, 研究者们围绕铀和铀合金的表面腐蚀开展了大量研究 [12,13] , 利用俄歇电子能谱(AES)、附的影响机制和微观机理. 如Tian等 [14] 利用第一性原理、分子动力学相结合方法, 将表层U原子用Mo原子替代, 探究了O 2 分子在掺杂钼元素 g -U (110…”

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“…总结现有文献, 针对理论计算开展的小分子在U 和U合金表面诱发的表面腐蚀研究2 分子在Mo原子掺杂和Mo涂层 g -U (100) 的解离吸附, H和O原子在上述表面的表面扩散、体相扩散研究 . 其中 Mo原子掺杂和 Mo 涂层 g -U (100)模型建立参考了现有文献[14,16],并分别命名为Mo-U和4Mo-U. 根据本文作者已有研究结果, H 2 分子的解离吸附位点, 选择顶位平行吸附, 此时H 2 吸附后未发生解离, 吸附状态为物理吸附和弱化学吸附.…”

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First principles study of H2 dissociation, H atom and O atom diffusion on Mo doped γ-U (100) surface

Jun-Wei¹,

Wei-min²,

Wei³

et al. 2023

Acta Phys. Sin.

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As an important uranium alloy, U-Mo alloy has excellent mechanical properties, structural stability and thermal conductivity, which an important nuclear reactor fuel and tank armor. However, there is a serious fundamental problem of U-Mo alloy which requires several considerations in practical application. U-Mo alloy is easily subjected to surface corrosion of small molecules including the H2, O2, H2O, CO2 and so on. The hydrogen corrosion and oxidation will have significant influence on it. In order to further investigate the reaction mechanism, based on the density functional theory and the transition state algorithm, the first principles calculation of γ-U (100) with Mo atom doping and Mo coating are investigated. Firstly, the minimum energy path of H2 molecule is calculated for the dissociation adsorption on Mo-U and 4Mo-U surface; Secondly, the transition states of H and O atoms are studied surface diffusing between adjacent most stable adsorption sites; Thirdly, the bulk phase diffusion of H and O atoms is investigated and the relationship are analyzed between adsorption energy and adsorption height in the bulk phase diffusion. The results show that when H2 molecule is adsorbed at the configuration of top horizontal, the H atom needs to overcome a barrier to H-H bond-broken and then is adsorbed on surface bridge site with the neighboring atoms. The energy barrier for H2 dissociation on 4Mo-U is more than that of Mo-U. Meanwhile, the lower energy barrier required for O atom to diffuse in Mo-U, so that it can be adsorbed, dissociated and diffused quickly, and then form an oxidation film on the surface. Furthermore, both H and O atoms need to cross the energy barrier to diffuse into the body phase, form chemical bonds with the atoms and present in the body phase stably finally. In this paper, the dissociation and diffusion of the initial stage for hydrogen corrosion and oxidation on uranium-molybdenum alloy are comprehensively analyzed by theoretical studies. The results lay a foundation for exploring the surface corrosion mechanism of U-Mo alloy by theoretical method. Meanwhile, it provides theoretical support for investigating burn-in and corrosion of uranium-molybdenum alloy, predicting material properties under extreme and special environment, and provides reference for further research on corrosion resistance of uranium-molybdenum alloy.

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Oxygen adsorption and diffusion on γ-U(0 0 1) surface: Effect of titanium

Cited by 16 publications

References 51 publications

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

The dissociation of H₂O on the γ-U (110) and (100) surfaces: an ab initio study

First principles study of H<sub>2</sub> dissociation, H atom and O atom diffusion on Mo doped γ-U (100) surface

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Oxygen adsorption and diffusion on γ-U(0 0 1) surface: Effect of titanium

Cited by 16 publications

References 51 publications

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

The dissociation of H2O on the γ-U (110) and (100) surfaces: an ab initio study

First principles study of H<sub>2</sub> dissociation, H atom and O atom diffusion on Mo doped γ-U (100) surface

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Product

Resources

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Oxygen adsorption and diffusion on γ-U(0 0 1) surface: Effect of titanium

The dissociation of H₂O on the γ-U (110) and (100) surfaces: an ab initio study