硼磷烯基二维材料作为离子电池阳极材料的第一性原理研究进展

Research Progress on the First-Principle Study of Boron-Phosphorene-Based Two-Dimensional Materials as Anode Materials for Ion Batteries

硼磷烯是由B4P2六元环和B2P4六元环交替组成的一种类石墨烯的新型的二维平面材料。其独特的几何结构和电子性质使其具有优异的电化学性质。硼磷烯基二维材料具有较大的比表面积,自然终止表面无悬挂键,以及较高的吸附能,这为碱金属离子提供大量的吸附位点,从而有望极大地提高离子电池的理论容量。同时,硼磷烯基二维材料通常具有较小的扩散势垒。因此,硼磷烯基二维材料在电化学储能方面有较大的应用前景,有望成为碱金属离子电池的阳极材料。基于第一性原理,本文系统总结了硼磷烯基二维材料作为阳极材料的研究进展,包括其固有的结构、性质、在各种金属离子电池和锂硫电池中的应用性能等。

Boron phosphorene is a new graphene-like two-dimensional planar material composed of alternating B4P2 six-membered rings and B2P4 six-membered rings. Its unique geometric structure and electronic properties give it excellent electrochemical properties. Boron-phosphorene-based two-dimensional materials have a large specific surface area, no dangling bonds on the naturally terminated surface, and high adsorption energy. This provides a large number of adsorption sites for alkali metal ions, which is expected to greatly improve the performance of ion batteries’ theoretical capacity. At the same time, boron-phosphorene-based two-dimensional materials usually have smaller diffusion barriers. Therefore, boron-phosphorene-based two-dimensional materials have great application prospects in electrochemical energy storage and are expected to become anode materials for alkali metal ion batteries. Based on the first-principle study, this article systematically summarizes the research progress of boron-phosphorene-based two-dimensional materials as anode materials, including their inherent structure, properties, and application performance in various metal ion batteries and lithium-sulfur batteries.