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GeP3/NbX2 (X=S, Se) Nano-Heterostructures: Promising Isotropic Flexible Anodes for Lithium-Ion Batteries with High Lithium Storage Capacity
ACS Omega ( IF 3.7 ) Pub Date : 2021-01-22 , DOI: 10.1021/acsomega.0c05313 Junchao Liu 1 , Yang Liu 1 , Yixu Yang 1 , Xue Bai 1 , Lian Liu 1 , Kaihuan Yang 1 , Hamid Ali 1 , Yan Zhao 1 , Bo Wu 1 , Baisheng Sa 1 , Cuilian Wen 1 , Qiong Peng 2 , Zhimei Sun 3
ACS Omega ( IF 3.7 ) Pub Date : 2021-01-22 , DOI: 10.1021/acsomega.0c05313 Junchao Liu 1 , Yang Liu 1 , Yixu Yang 1 , Xue Bai 1 , Lian Liu 1 , Kaihuan Yang 1 , Hamid Ali 1 , Yan Zhao 1 , Bo Wu 1 , Baisheng Sa 1 , Cuilian Wen 1 , Qiong Peng 2 , Zhimei Sun 3
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A new trend is emerging that flexible batteries will play an indispensable role in the progress of social science and technology. However, flexibility exists only in a single direction for the existing electrode material. Searching for flexible battery materials has attracted more and more attention from researchers. In this article, the lattice structural stability, electronic structure modulation, and the Li adsorption properties of the heterostructures designed by assembling GeP3 and NbX2 (X = S, Se) together were methodically explored based on van der Waals. We found that diffusion barrier of the GeP3/NbS2 heterostructure with metallic properties is 0.21 eV for Li. It greatly improves the charge and discharge performance of the battery. The predicted heterostructure shows quite high theoretical specific capacity with 540.24 mA h/g, which is higher than the traditional graphite anode (372 mA h/g). It demonstrates superior isotropic flexibility with a considerable small Young’s modulus (151.98–159.02 N/m), which has promising application as flexible electrodes for rechargeable battery equipment.
中文翻译：
GeP3/NbX2 (X=S, Se) 纳米异质结构：用于高锂存储容量的锂离子电池的各向同性柔性阳极
一种新的趋势正在出现，柔性电池将在社会科技进步中发挥不可或缺的作用。然而，现有的电极材料仅在单一方向上具有灵活性。寻找柔性电池材料越来越受到研究人员的关注。本文基于范德瓦尔斯方法，系统地探讨了通过组装GeP 3和NbX 2 (X = S，Se)设计的异质结构的晶格结构稳定性、电子结构调制和Li吸附性能。我们发现具有金属特性的GeP 3 /NbS 2异质结构的Li扩散势垒为0.21 eV。大大提高了电池的充放电性能。预测的异质结构显示出相当高的理论比容量，为540.24 mA h/g，高于传统石墨负极（372 mA h/g）。它表现出优异的各向同性柔性，具有相当小的杨氏模量（151.98–159.02 N/m），作为可充电电池设备的柔性电极具有广阔的应用前景。
更新日期：2021-02-02
中文翻译：
GeP3/NbX2 (X=S, Se) 纳米异质结构：用于高锂存储容量的锂离子电池的各向同性柔性阳极
一种新的趋势正在出现，柔性电池将在社会科技进步中发挥不可或缺的作用。然而，现有的电极材料仅在单一方向上具有灵活性。寻找柔性电池材料越来越受到研究人员的关注。本文基于范德瓦尔斯方法，系统地探讨了通过组装GeP 3和NbX 2 (X = S，Se)设计的异质结构的晶格结构稳定性、电子结构调制和Li吸附性能。我们发现具有金属特性的GeP 3 /NbS 2异质结构的Li扩散势垒为0.21 eV。大大提高了电池的充放电性能。预测的异质结构显示出相当高的理论比容量，为540.24 mA h/g，高于传统石墨负极（372 mA h/g）。它表现出优异的各向同性柔性，具有相当小的杨氏模量（151.98–159.02 N/m），作为可充电电池设备的柔性电极具有广阔的应用前景。
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