二维TiS_(2)/TiO_(2)杂化纳米片储钠性质的第一性原理研究  

First-principles study on sodium storage properties of two-dimensional TiS_(2)/TiO_(2) hybrid nanosheets

作　　者：结文·乃比 刘金宝 郑智华 姚晓龙 NABI Jawhar;LIU Jin-Bao;ZHENG Zhi-Hua;YAO Xiao-Long(School of Physical Science and Technology,Xinjiang Key Laboratory of Solid-State Physics and Devices,Xinjiang University,Urumqi 830017,China)

机构地区：[1]新疆大学物理科学与技术学院新疆固态物理与器件自治区重点实验室,乌鲁木齐830017

出　　处：《原子与分子物理学报》2025年第2期70-78,共9页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区自然科学基金(2022D01C689);新疆大学博士启动基金(620320033)。

摘　　要：二维TiS_(2)是一种具有较大应用前景的钠离子电池负极材料.然而,二维TiS_(2)负极材料钠离子扩散动力学性能不佳大大限制了其在钠离子电池领域的大规模应用.本文利用基于密度泛函理论的第一性原理计算方法,探究了二维TiO_(2)/TiS_(2)杂化单层上钠原子吸附和扩散的热力学和动力学性质.研究结果表明,二维TiO_(2)/TiS_(2)杂化单层结构具有较高的动力学和热力学稳定性.此外,钠原子倾向于吸附在二维TiO_(2)/TiS_(2)杂化单层硫-硫-氧穴位(S-S-O)的顶部,沿穴位-钛顶位-穴位方向(H_(CC)^(1)-T_(T)-H_(CC)^(1′))具有较低的扩散能垒(0.19 eV).与纯相二维TiS_(2)单层相比,钠原子更容易在二维TiO_(2)/TiS_(2)杂化单层上迁移.本文通过对钠原子在二维TiO_(2)/TiS_(2)杂化单层上的结构稳定性、优选吸附位点和扩散路径的全面研究,揭示了二维TiO_(2)/TiS_(2)杂化单层的结构性质和钠输运特性,为设计高性能的钛基钠离子电池负极材料提供了理论支撑.Two-dimensional(2D)TiS_(2) is a kind of anode material for sodium-ion batteries with great application prospects.However,the poor performance of sodium diffusion kinetics of 2D TiS_(2) anode material greatly limits its large-scale application in sodium-ion batteries.This paper uses the first-principles calculation method based on density functional theory to investigate the thermodynamic and kinetic properties of sodium adsorption and diffusion on a two-dimensional TiO_(2)/TiS_(2) hybrid monolayer.The results show that the 2D TiO_(2)/TiS_(2) hybrid monolayer structure has high kinetic and thermodynamic stability.In addition,sodium atoms tend to be adsorbed on the top of the 2D TiO_(2)/TiS_(2) hybrid monolayer sulfur-sulfur-oxygen acupoint(S-S-O)and have a lower diffusion energy barrier(0.19 eV)along the acupoint-titanium apex-acupoint direction(H_(CC)^(1)-T_(T)-H_(CC)^(1′)).Sodium atoms migrate more easily on two-dimensional TiO_(2)/TiS_(2) hybrid monolayers than on pure two-dimensional TiS_(2) monolayers.In this paper,the structural properties and sodium transport characteristics of two-dimensional TiO_(2)/TiS_(2) hybrid monolayer were revealed through a comprehensive study of the structural stability,optimal adsorption sites and diffusion paths of sodium atoms on two-dimensional TiO_(2)/TiS_(2) hybrid monolayer,providing theoretical support for the design of high-performance titanium-sodium ion battery anode materials.

关 键 词：二维TiO_(2) 二维杂化材料 钠离子电池 扩散 第一性原理 

分 类 号：O482[理学—固体物理]