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Defective phosphorene as an anode material for high-performance Li-, Na-, and K-ion batteries: a first-principles
Seyyed Mahdi Atashzar1, Soheila Javadian1, Hussein Gharibi1
1Department of Physical Chemistry, Tarbiat Modares University, P.O. Box 14115-117, Tehran, Iran. javadian_s@modares.ac.ir.
Nanoscale
|October 5, 2020
Summary
Defective phosphorene significantly enhances alkali metal ion battery performance by improving adsorption, diffusion, and storage capacity for Li, Na, and K ions, especially in potassium-ion batteries (KIBs).
Area of Science:
- Materials Science
- Electrochemistry
- Computational Materials Science
Background:
- Single-layer phosphorene exhibits unique properties making it a promising anode material for alkali metal ion batteries (AIBs).
- Understanding the interaction of alkali metals with phosphorene is crucial for optimizing battery performance.
Purpose of the Study:
- To systematically investigate the adsorption energy, diffusion, and storage capacity of lithium (Li), sodium (Na), and potassium (K) in pristine and defective phosphorene.
- To explore the impact of various defects on the electronic structure and alkali metal binding in phosphorene.
- To evaluate the potential of defective phosphorene as an anode material for AIBs, particularly potassium-ion batteries (KIBs).
Main Methods:
- First-principles calculations were employed to study alkali metal adsorption and diffusion on phosphorene.
- Electronic structure analysis was performed to characterize all possible point defects on phosphorene.
- Theoretical capacities and energy barriers for alkali metal ions were calculated for pristine and defective phosphorene structures.
Main Results:
- Pristine phosphorene showed strong adsorption for Li, Na, and K. Point defects significantly enhanced alkali metal binding energies.
- Alkali metal diffusion on pristine phosphorene was anisotropic, but defective phosphorenes offered novel, low-energy diffusion channels.
- Defective phosphorene demonstrated high theoretical capacities for Li and Na (up to 882.5 mA h g-1) and acceptable capacity for K (435 mA h g-1), with low diffusion barriers, especially for K in single-vacancy defects.
Conclusions:
- Defective phosphorene exhibits enhanced alkali metal ion adsorption, diffusion, and storage capabilities, making it a highly promising anode material for AIBs.
- The low diffusion barrier for K in defective phosphorene suggests excellent potential for fast charge/discharge in KIBs.
- Defective phosphorene represents a viable electrode material for next-generation energy storage devices, particularly KIBs.
