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First-principles study of electronic structure, sodium diffusion on 2D TiO2monolayers for sodium-ion battery
Jawhar Nabi1, Enhao Cui1, Xiaolong Yao1
1School of Physical Science and Technology and Xinjiang Key Laboratory of Solid-State Physics and Devices, Xinjiang University, Urumqi 830046, People's Republic of China.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|September 25, 2023
Summary
This study explores 2D titanium dioxide (TiO2) as a sodium-ion battery (NIB) electrode. The 2D TiO2 monolayer shows stability and efficient sodium ion diffusion, highlighting its potential for high-performance NIBs.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Developing high-performance sodium-ion batteries (NIBs) requires advanced electrode materials.
- Two-dimensional (2D) oxides are emerging as promising candidates for NIB electrodes.
Purpose of the Study:
- To investigate the thermodynamic and kinetic properties of sodium (Na) adsorption and diffusion on a 2D anatase TiO2(010) monolayer.
- To evaluate the potential of 2D TiO2(010) as an electrode material for NIBs.
Main Methods:
- First-principles density functional theory (DFT) calculations were employed.
- Analysis of Na adsorption sites, diffusion pathways, and energy barriers.
Main Results:
- The 2D anatase TiO2(010) monolayer demonstrates enhanced thermodynamic stability.
- Na atoms preferentially adsorb on oxygen sites.
- A low diffusion energy barrier of 0.054 eV was found for Na along the [100] direction.
- The 2D structure facilitates short Na diffusion lengths and a large electrode/electrolyte interface.
Conclusions:
- The 2D anatase TiO2(010) monolayer possesses favorable properties for Na ion transport.
- This material shows significant potential for application as an electrode in high-performance NIBs.
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