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Enabling Enhanced Lithium Ion Storage Performance of Graphdiyne by Doping with Group-15 Elements: A First-Principles
Qiuzhi Huang1, Haibo Li1, Wei Ma1
1Ningxia Key Laboratory of Photovoltaic Materials, Ningxia University, Yinchuan, Ningxia 750021, P. R. China.
ACS Omega
|January 25, 2021
Summary
Phosphorus-doped graphdiyne (P-GDY) significantly enhances lithium ion battery performance. This advanced material offers a theoretical capacity 2.6 times higher than pristine graphdiyne, paving the way for next-generation energy storage.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Graphdiyne (GDY) is a 2D material with sp and sp2 hybrid orbitals.
- GDY derivatives are promising for high-performance lithium-ion batteries (LIBs).
Purpose of the Study:
- To design an advanced GDY electrode for LIBs by doping with group-15 elements.
- To investigate the properties of doped GDY for lithium ion storage using first-principles simulations.
Main Methods:
- First-principles simulations were employed.
- Geometric properties, electronic structures, theoretical storage capacities, open-circuit voltages, and Li atom diffusion paths were analyzed.
- 14 adsorption sites were investigated.
Main Results:
- Phosphorus-doped graphdiyne (P-GDY) showed superior lithium ion storage.
- P-GDY achieved a maximum theoretical capacity of 1949 mA·h·g⁻¹, approximately 2.6 times that of GDY.
- Li atom diffusion on P-GDY favored pathways across the carbon network with a moderate barrier (0.46 eV).
Conclusions:
- Group-15 element doping, particularly with phosphorus, enhances GDY's lithium ion storage capabilities.
- The findings provide theoretical insights for designing high-capacity GDY anodes for LIBs.
- P-GDY presents a promising candidate for advanced LIB electrodes.
