Harnessing two dimensional B2C monolayer as an anode material in potassium ion batteries: DFT and AIMD study

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-10-09 DOI:10.1016/j.commatsci.2024.113435

Apoorva, Pankaj Kandwal

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Abstract

One of the key strategies for development of next-generation high-performance rechargeable batteries involves exploring novel anode materials. In this paper, through meticulous first-principles calculations, the potential of B₂C monolayer as an anode material in potassium-ion batteries (KIBs) has been explored. By assessing formation energy, the stability of stand-alone B₂C monolayer was evaluated. Our calculations showed metallic properties of the B₂C monolayer which makes it particularly advantageous for energy storage, ensuring robust electronic conductivity during charging and discharging process of battery. Molecular dynamics simulations have also been performed to study thermal stability of pristine and potassinated B₂C monolayer. Remarkably, the B₂C monolayer surpasses conventional two-dimensional (2D) materials in terms of diffusion energy barrier, and storage capacity. With a theoretical specific capacity (TSC) of 796.9 mAhg⁻¹, along with low diffusion barrier of 0.07 eV, B₂C monolayer emerges as a promising anode material in KIBs.

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利用二维 B2C 单层作为钾离子电池的阳极材料：DFT 和 AIMD 研究

开发新一代高性能充电电池的关键战略之一是探索新型负极材料。本文通过缜密的第一性原理计算，探讨了 B2C 单层作为钾离子电池（KIB）负极材料的潜力。通过评估形成能，我们评估了独立 B2C 单层的稳定性。我们的计算结果表明，B2C 单层具有金属特性，这使其在能量存储方面具有特别的优势，可确保在电池充电和放电过程中保持稳定的电子传导性。此外，我们还进行了分子动力学模拟，以研究原始 B2C 单层和钝化 B2C 单层的热稳定性。值得注意的是，B2C 单层在扩散能垒和存储容量方面都超过了传统的二维（2D）材料。B2C 单层的理论比容量（TSC）为 796.9 mAhg-1，扩散能垒低至 0.07 eV，因此有望成为 KIB 的阳极材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.