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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Phosphorene as an anode material for Na-ion batteries: a first-principles study
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Phosphorene as an anode material for Na-ion batteries: a first-principles study

机译：磷作为钠离子电池的负极材料：一项第一性原理研究

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摘要

We systematically investigate a novel two-dimensional nanomaterial, phosphorene, as an anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on monolayer phosphorene. We examine the main trends in the electronic structure and mechanical properties as a function of Na concentration. We find a favorable Na-phosphorene interaction with a high theoretical Na storage capacity. We find that Na-phosphorene undergoes semiconductor-metal transition at high Na concentration. Our results show that Na diffusion on phosphorene is fast and anisotropic with an energy barrier of only 0.04 eV. Owing to its high capacity, good stability, excellent electrical conductivity and high Na mobility, monolayer phosphorene is a very promising anode material for Na-ion batteries. The calculated performance in terms of specific capacity and diffusion barriers is compared to other layered 2D electrode materials, such as graphene, MoS2, and polysilane.
机译：我们系统地研究了一种新颖的二维纳米材料磷，作为钠离子电池的阳极。使用第一性原理计算，我们确定了单层phosphor上的Na吸附能，比容量和Na扩散势垒。我们研究了电子结构和机械性能随Na浓度变化的主要趋势。我们发现具有良好的理论Na存储容量的有利的Na-磷烯相互作用。我们发现，Na-磷芴在高Na浓度下会经历半导体-金属的转变。我们的结果表明，Na在磷光体上的扩散是快速且各向异性的，其能垒仅为0.04 eV。由于其高容量，良好的稳定性，出色的导电性和高的Na迁移率，单层磷光体是用于Na离子电池的非常有前景的负极材料。将比容量和扩散势垒方面的计算性能与其他分层2D电极材料（例如石墨烯，MoS2和聚硅烷）进行比较。

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