2024/11/01 by Yue Kuai, Kuai, Yue, Changcheng Chen +3
Engineering · Physics and Astronomy · #Advancements in Battery Materials #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Semiconductor materials and devices #Semiconductor materials and interfaces
paper · pdf · doi:10.48550/arxiv.2411.00536
openalex publication_date 2024/11/01 · openalex created_date 2024/11/14 · openalex updated_date 2026/07/28
Based on the group structure search method of first principles, MnB, MnB2, and MnB6 monolayer two-dimensional systems were designed and their structure, stability, electronic properties, as well as performance as anodes for sodium-ion batteries were examined. The findings indicate that the MnB, MnB2, and MnB6 monolayer two-dimensional systems possess high thermal stability, mechanical stability, dynamic stability, and distinctive metallic properties. When utilized in sodium-ion batteries, these MnB, MnB2, and MnB6 monolayers demonstrate high storage capacity, low diffusion barriers, and moderate open-circuit voltage. Due to its unique structure, the MnB monolayer presents a negative Poisson's ratio and a very low diffusion barrier. The theoretical capacitance of the MnB2 monolayer, when acting as an anode for sodium-ion batteries, exceeds that of the MnB and MnB6 monolayers. The research results reveal that boron-rich two-dimensional electrode materials pave a new way for energy applications. Particularly, MnB2 and MnB6 monolayer two-dimensional systems, as anode materials, incorporate the advantages of both planar and corrugated monolayer structures.