| 硼掺杂单层MoSi2N4锂离子吸附与扩散行为的第一性原理研究 | |
| First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi2N4 Monolayer | |
| 摘要: 采用平面波超软赝势方法研究了硼掺杂单层MoSi2N4的锂离子吸附与扩散行为。建立了替换位、间隙位、吸附位硼掺杂单层MoSi2N4三类物理模型（共6种构型）。结果表明：硼原子替换表面氮原子的构型最为稳定，该构型下的锂离子吸附能在-1.540~-1.910 eV之间。通过分析电子密度差分图，可知硼掺杂引起MoSi2N4表面的电荷重新分布，即硼与氮获得了来自锂离子的电子转移，导致锂离子在其表面吸附能增加。比较锂离子在硼掺杂MoSi2N4表面的吸附能，推断其扩散路径为D→F，扩散势垒为0.077 eV，表明锂离子在该表面具有较高的脱嵌速率。 | |
| 关键词: 锂离子电池 第一性原理 二维材料 | |
| 基金项目: 国家自然科学基金（No.51472081）资助。 | |
| Abstract: The adsorption and diffusion behaviors of Li-ion on boron-doped MoSi2N4 monolayer were studied by ultrasoft pseudopotential plane-wave method. We established three physical models:substitution sites, interstitial sites and adsorption sites of boron-doped MoSi2N4 monolayer, including six doped configurations. The results show that boron substitution for nitrogen on the surface is the most stable, and the adsorption energy of Li-ion on the configuration is between -1.540 and -1.910 eV. The charge density difference diagram indicates that both boron and nitrogen on the surface accept part of electrons from the Li-ion, which leads to the enhancement of adsorption energy. According to the potential energy difference of Li-ion adsorption on the surface of boron-doped MoSi2N4, it concludes that the diffusion pathway is D→F and the corresponding diffusion barrier is 0.077 eV, it is confirmed that the Li-ion has high extraction-insertion rate on the surface of boron-doped MoSi2N4 monolayer. | |
| Keywords: Li-ion battery first-principles 2D materials | |
| 投稿时间：2021-05-21 修订日期：2021-08-26 | |
| 摘要点击次数: 1955 | |
| 全文下载次数: 879 | |
| 程悦桓,马新国,黄楚云,廖家俊,段汪洋.硼掺杂单层MoSi2N4锂离子吸附与扩散行为的第一性原理研究[J].无机化学学报,2021,37(12):2167-2174. | |
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