Rational Design of Two-dimensional Anode Materials: B2S as a Strained Graphene,The Journal of Physical Chemistry Letters

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Rational Design of Two-dimensional Anode Materials: B2S as a Strained Graphene
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-08-10 00:00:00 , DOI: 10.1021/acs.jpclett.8b02035
Pai Li ₁ , Zhenyu Li ₁ , Jinlong Yang ₁

Affiliation

Alkali metal atom adsorption energy is an important descriptor for anode material design. In this study, an energy decomposition model is developed to provide valuable insights in understanding how the adsorption behavior can be tuned. As an example, Li adsorption on graphene enhanced by a tensile strain is analyzed based on this model. Such an analysis then motivates us to find a system with similar electronic structure but larger lattice parameter compared to graphene as an anode material. Our first-principles calculations indicate that B₂S, as an isoelectronic system of graphene, is a good candidate. Its capacity is as high as 1498 mA h g^–1 for both Li and Na ion batteries. Li and Na diffusion barriers on B₂S are 0.45 and 0.23 eV, respectively. This study opens a new avenue for adsorption-behavior-guided two-dimensional material design.

中文翻译：

二维阳极材料的合理设计：作为应变石墨烯的B ₂ S

碱金属原子的吸附能是阳极材料设计的重要指标。在这项研究中，开发了能量分解模型，以提供宝贵的见解，以了解如何调整吸附行为。例如，基于该模型分析了通过拉伸应变增强的Li在石墨烯上的吸附。这样的分析促使我们寻找一种与石墨烯作为阳极材料相比具有相似电子结构但晶格参数更大的系统。我们的第一性原理计算表明，B ₂ S作为石墨烯的等电子体系，是一个不错的选择。对于锂离子电池和钠离子电池，其容量均高达1498 mA hg ^–1。B ₂上的Li和Na扩散势垒S分别为0.45和0.23eV。这项研究为吸附行为指导的二维材料设计开辟了一条新途径。

更新日期：2018-08-10

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