Study on High-Capacity Energy Storage Properties of Sulfur-Modified Ti<sub>3</sub>N<sub>2</sub> MXene

CAO Yu; LIANG Kang; GAO Ang; DU Xinyu; CAI Yongmao; ZHOU Jing

doi:10.11949/0438-1157.20260477

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Study on High-Capacity Energy Storage Properties of Sulfur-Modified Ti₃N₂ MXene

更新时间：2026-05-15

- Study on High-Capacity Energy Storage Properties of Sulfur-Modified Ti₃N₂ MXene
- CIESC Journal (2026)
- 作者机构：
  
  1.现代电力系统仿真控制与绿色电能新技术教育部重点实验室（东北电力大学），吉林吉林 132012
  2.电气工程学院、化学工程学院、理学院，东北电力大学，吉林吉林 132012
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20260477
  CLC： TQ152
- Received：07 April 2026，
  
  Revised：2026-05-14，
  
  Accepted：15 May 2026，
- 稿件说明：
移动端阅览
CAO Yu, LIANG Kang, GAO Ang, et al. Study on High-Capacity Energy Storage Properties of Sulfur-Modified Ti₃N₂ MXene[J/OL]. CIESC Journal, 2026. DOI: 10.11949/0438-1157.20260477.
DOI：

CAO Yu, LIANG Kang, GAO Ang, et al. Study on High-Capacity Energy Storage Properties of Sulfur-Modified Ti₃N₂ MXene[J/OL]. CIESC Journal, 2026. DOI: 10.11949/0438-1157.20260477. DOI：

摘要

二维MXene材料因其优异的导电性和可调表面化学特性，在可充电离子电池领域展现出广阔应用前景。基于密度泛函理论（DFT）计算，系统研究了本征Ti

及其表面功能化结构Ti

（T=F、Cl、O、OH、S）作为锂离子电池和钠离子电池负极材料时的电化学储能性能，并结合GPUMD进一步验证了硫功能化结构在有限温度下的动力学稳定性。结果表明，本征Ti

具有较低的锂/钠扩散能垒（分别为70 meV和34 meV），其理论储锂与储钠容量为312.36 mAh/g。除氧功能化结构外，其余功能化结构均具有良好的结构稳定性，且Ti

及其功能化结构均呈现金属性。尽管氟、氯功能化后仍保持较低扩散势垒，但由于表面活性位点被占据，其理论容量显著降低；氢氧根功能化显著削弱了Ti

对锂/钠的存储能力，锂离子无法稳定吸附在其表面，钠离子虽可吸附，但理论容量较本征Ti

显著下降；相比较之下，硫功能化通过重构Ti

表面电子分布并增强活性位点与锂/钠之间的相互作用，显著增强了材料对锂/钠的吸附与存储能力，使Ti

的理论储锂容量和储钠容量分别提升至682.54 mAh/g和455.02 mAh/g，展现出最优的综合储能性能。研究表明，表面功能化能够有效调控Ti

MXene的电化学行为，其中硫功能化是提升其作为锂/钠离子电池负极材料性能的有效途径。

Abstract

Two-dimensional MXene materials show broad application prospects in rechargeable ion batteries due to their excellent electrical conductivity and tunable surface chemistry. Using density functional theory (DFT) calculations

we systematically studied the electrochemical energy storage performance of intrinsic Ti

and its surface-functionalized Ti

(T=F

S) as anode materials for lithium-ion (LIBs) and sodium-ion batteries (SIBs). GPUMD simulations were further used to verify the dynamical stability of the S-functionalized structure at finite temperature. All functionalized structures except the O-functionalized one show good structural stability. Results show that intrinsic Ti

and its functionalized derivatives all present metallic characteristics. Intrinsic Ti

has low Li/Na diffus

ion energy barriers (70 meV and 34 meV

respectively) and a theoretical Li/Na storage capacity of 312.36 mAh/g. F- and Cl-functionalized Ti

retain low diffusion barriers

but their theoretical capacities drop markedly due to occupied surface active sites. OH functionalization severely weakens the Li/Na storage capability of Ti

: Li ions cannot be stably adsorbed

and Na ions

while adsorbable

deliver a much lower theoretical capacity than intrinsic Ti

. In contrast

S functionalization greatly enhances Li/Na adsorption and storage by reconstructing Ti

΄s surface electronic distribution and strengthening the interaction between active sites and Li/Na. Thus

achieves theoretical Li/Na storage capacities of 682.54 mAh/g and 455.02 mAh/g

respectively

with the optimal comprehensive energy storage performance. This work demonstrates that surface functionalization can effectively tune the electrochemical behavior of Ti

MXene

with S-functionalization being particularly promising for high-performance LIBs/SIBs anodes.

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Related Author

CAO Yu

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CAI Yongmao

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ZHOU Jing

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Related Institution

Key Laboratory of Modern Power System Simulation and Control & Renewable Energy Technologies (Northeast Electric Power University), Ministry of Education

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School of Chemical Engineering, Northeast Electric Power University

⁰

Study on High-Capacity Energy Storage Properties of Sulfur-Modified Ti3N2 MXene

DOI：10.11949/0438-1157.20260477

摘要

Abstract

关键词

Keywords

references

Study on High-Capacity Energy Storage Properties of Sulfur-Modified Ti₃N₂ MXene