Exploring the structural stability and electrochemical performance of B doped T-graphene nanotubes from first-principles calculations

• Published in: Physical chemistry chemical physics : PCCP Vol. 26; no. 1; pp. 455 - 462
• Main Authors: Zhang, Ruyan, Hou, Yuhua, Guo, Xialei, Li, Xinyu, Li, Wei, Tao, Xiaoma, Huang, Youlin
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 21.12.2023
• Subjects: Adsorption; Density functional theory; Diffusion barriers; Doping; Electrochemical analysis; Electrode materials; Electron states; First principles; Graphene; Lithium-ion batteries; Mathematical analysis; Nanotubes; P-type semiconductors; Rechargeable batteries; Structural stability
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d3cp04143c

The structural stability and electrochemical performance of intrinsic and B doped T-graphene nanotubes with different tube lengths are systematically studied by using first-principles calculations within the framework of density functional theory (DFT). The results show that with the increase of tube length, the adsorption energy of both intrinsic and B doped T-graphene nanotubes exhibits regular oscillations, and B doping is beneficial for elevating the adsorption ability of T-graphene nanotubes. The density of states show that intrinsic T-graphene nanotubes are zero band gap semiconductors, and the orbitals' electronic states cross the Fermi level to form a p-type semiconductor, indicating that B doping greatly improves the conductivity of the system. The results of migration behavior demonstrate that B doping can effectively reduce the diffusion barrier of lithium ions on their surface, especially in B doped T-graphene nanotubes with a tube length of N = 1, resulting in more effective migration behavior and excellent rate performance. These findings provide a theoretical basis for the development and application of negative electrode materials for lithium-ion batteries. DFT calculations show that the intrinsic and B doped T-graphene nanotubes exhibit different properties for different tube lengths.