锯齿型石墨烯纳米带用于锂硒正极材料性能的第一性原理研究(英文)
PDF下载 (1827)严 涛,段香梅,潘荣剑,吴 璐,都时禹.锯齿型石墨烯纳米带用于锂硒正极材料性能的第一性原理研究(英文)[J].宁波大学学报(理工版),2021,34(3):39-46.DOI:
YAN Tao,DUAN Xiangmei,PAN Rongjian,WU Lu,DU Shiyu.First-principles study on the performance of zigzag graphene nanoribbons for lithium-selenium cathode materials[J].Journal of Ningbo University(Natural Science & Engineering Edition),2021,34(3):39-46.DOI:
| Title: | First-principles study on the performance of zigzag graphene nanoribbons for lithium-selenium cathode materials |
| 作者: | 严 涛, 段香梅, 潘荣剑, 吴 璐, 都时禹 |
| Author(s): | YAN Tao, DUAN Xiangmei, PAN Rongjian, WU Lu, DU Shiyu |
| 关键词: | 第一性原理; 硒; 锯齿型石墨烯纳米带; 锂硒电池 |
| Keywords: | first principles; selenium; zigzag graphene nanoribbon; lithium selenium battery |
| 分类号: | O469 |
| 文献标识码: | A |
| 摘要: | 硒-石墨烯体系是一种新型的锂离子电池正极材料, 引起了广泛的关注. 通过第一性原理的计算, 发现单个Se原子和Sen (n=2,3,4,6,8)团簇都更偏向于吸附在锯齿型石墨烯纳米带(ZGNRs)的边缘位置. 此外, 研究了锂吸附在Sen@ZGNRs (n=1,2)上的理论容量. Se1@ZGNRs系统显现出比Se2@ZGNRs更好的容量. 本文不仅从理论上阐述了Li、Se原子与ZGNRs之间的吸附行为, 而且从Se原子数的角度出发, 为提高锂硒正极材料的性能提供了新的策略. |
| Abstract: | The selenium-graphene system showcases the latest development of lithium-ion battery cathode material, which has attracted attention worldwide. By employing the first-principles calculation, we firstly find that both single Se atom and Sen (n=2,3,4,6,8) clusters prefer to stick to the edge site of zigzag graphene nanoribbons (ZGNRs). Besides, the theoretical capacity of Li on Sen@ZGNRs (n=1,2) is investigated comparatively. The Se1@ZGNRs system shows better capacity than that of Se2@ZGNRs. Our findings not only shed light on the adsorption behaviors between Li, Se atoms and ZGNRs theoretically, but also provide a new strategy for improving the performance of Li-Se cathode materials based on the aspect of Se atom number. |
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| 备注/Memo: | 收稿日期:2018-09-03.宁波大学学报（理工版）网址:http://journallg.nbu.edu.cn/ 基金项目:国家自然科学基金（21875271,U20b2021,51872302）;宁波市自然科学基金（2019A610106）;国家重点研发计划（2016YFB0700100,2019YFB1901003）;浙江省重点研发计划（2019C01060）;王宽诚教育基金（Rczx0800）;国防基础科研项目（JCKY2017201C016）. 第一作者:严涛（1993－）,男,湖北荆州人,在读硕士研究生,主要研究方向:二维材料应用.E-mail:yantao@nimte.ac.cn *通信作者:都时禹（1978－）,男,黑龙江哈尔滨人,研究员,主要研究方向:能源材料.E-mail:dushiyu@nimte.ac.cn 宁波大学学报（理工版）网址：http://journallg.nbu.edu.cn/ |
