Wang Qi, Wei Xing, Li Mengya, Zhang Yan, Yang Yun, Liu Jian, Tian Ye, Li Ziyuan, Wei Shijie, Duan Li
School of Materials Science and Engineering, Chang'an University, Xi'an, 710064, China.
School of Information Engineering, Chang'an University, Xi'an, 710064, China.
Phys Chem Chem Phys. 2025 Jul 30;27(30):16182-16194. doi: 10.1039/d5cp02237a.
As electric vehicles and portable electronics advance, the demand for high-performance batteries is surging. This study delves into BN/TiS heterostructures as potential anode materials for Li/Na/K ion batteries through first-principles calculations. Density functional theory (DFT) was used to optimize the geometric structure of the BN/TiS heterostructure, calculate its electronic band structure, and analyze the adsorption behavior of Li/Na/K ions. The climbing-image nudged elastic band (CI-NEB) method was used to determine the diffusion pathways and energy barriers of these ions within the heterostructure. Additionally, the open-circuit voltage (OCV) and theoretical capacity of the heterostructure for Li, Na, and K ions were calculated. BN/TiS has a unique electronic structure and metallic properties. It provides multiple binding sites for Li/Na/K ions with low diffusion barriers and moderate capacity. It shows great potential as an anode material for Li/Na/K-ion batteries.
随着电动汽车和便携式电子产品的发展，对高性能电池的需求激增。本研究通过第一性原理计算深入探究了BN/TiS异质结构作为锂/钠/钾离子电池潜在负极材料的情况。采用密度泛函理论（DFT）优化BN/TiS异质结构的几何结构，计算其电子能带结构，并分析锂/钠/钾离子的吸附行为。利用爬山图像推挤弹性带（CI-NEB）方法确定这些离子在异质结构内的扩散路径和能垒。此外，还计算了该异质结构对锂、钠和钾离子的开路电压（OCV）和理论容量。BN/TiS具有独特的电子结构和金属特性。它为锂/钠/钾离子提供了多个结合位点，具有低扩散势垒和适中的容量。作为锂/钠/钾离子电池的负极材料，它显示出巨大的潜力。
