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
DOI: 10.12677/ms.2024.145073, PDF,    科研立项经费支持
作者: 吴苗苗*：中国矿业大学(北京)化学工程系，北京；中国矿业大学(北京)材料科学与工程系，北京；李慧如, 王康俊, 王思远, 李泽宏, 马向东：中国矿业大学(北京)材料科学与工程系，北京；李建业, 宋双豪, 李怡璇：中国矿业大学(北京)化学工程系，北京
关键词: 硼磷烯；二维材料；第一性原理；离子电池；Boron Phosphorene； Two-Dimensional Materials； The First-Principle； Ion Batteries
摘要: 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。
Abstract: 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.
文章引用：吴苗苗, 李慧如, 王康俊, 李建业, 王思远, 李泽宏, 宋双豪, 李怡璇, 马向东. 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[J]. 材料科学, 2024, 14(5): 663-678. https://doi.org/10.12677/ms.2024.145073

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