Guo Xialei, Hou Yuhua, Chen Xuan, Zhang Ruyan, Li Wei, Tao Xiaoma, Huang Youlin
School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063, People's Republic of China.
School of Physical Science and Technology, Guangxi University, Nanning 530004, People's Republic of China.
Phys Chem Chem Phys. 2022 Sep 14;24(35):21452-21460. doi: 10.1039/d2cp02730e.
The first-principles method of density functional theory (DFT) is used to study the structural stability and electrochemical properties of B doped graphene with concentrations of 3.125%, 6.25% and 18.75% respectively, and their lithium storage mechanism and characteristics are further studied. The results show that the doped systems all have negative adsorption energy, indicating that the structures can exist stably, and the adsorption energy of lithium ions on graphene decreases with the increase of B doping concentration. Among them, the BC structure has the lowest adsorption energy and can adsorb more lithium ions. The density of states indicates that doping with B can increase the conductivity of graphene greatly. Subsequently, the CI-NEB method to search for the transition state of the doped structure is used, showing that the BC structure has the lowest diffusion barrier and good rate performance. Therefore, these findings provide a certain research foundation for the development and application of lithium-ion battery anode materials.
采用密度泛函理论（DFT）的第一性原理方法，分别研究了硼掺杂浓度为3.125%、6.25%和18.75%的硼掺杂石墨烯的结构稳定性和电化学性能，并进一步研究了它们的储锂机制和特性。结果表明，掺杂体系均具有负吸附能，表明结构能够稳定存在，且锂离子在石墨烯上的吸附能随硼掺杂浓度的增加而降低。其中，BC结构的吸附能最低，能吸附更多的锂离子。态密度表明，硼掺杂能大大提高石墨烯的导电性。随后，采用CI-NEB方法寻找掺杂结构的过渡态，结果表明BC结构具有最低的扩散势垒和良好的倍率性能。因此，这些研究结果为锂离子电池负极材料的开发和应用提供了一定的研究基础。
