| 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) |
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| 引用本文： | 严 涛12 段香梅1 潘荣剑3 吴 璐3 都时禹2. 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, 0(3): 39-46 |
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| 作者姓名： | 严 涛12 段香梅1 潘荣剑3 吴 璐3 都时禹2 |
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| 作者单位： | 1.宁波大学 物理科学与技术学院, 浙江 宁波 315211; 2.中国科学院宁波材料技术与工程研究所 先进能源材料工程实验室, 浙江 宁波 315201; 3.中国核动力科学研究院第一附属研究所, 四川 成都 610005 |
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| 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.
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| 关 键 词： | 第一性原理 硒 锯齿型石墨烯纳米带 锂硒电池 |
First-principles study on the performance of zigzag graphene nanoribbons for lithium-selenium cathode materials |
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| YAN Tao1,' target="_blank" rel="external">2,DUAN Xiangmei1,PAN Rongjian3,WU Lu3,DU Shiyu2. First-principles study on the performance of zigzag graphene nanoribbons for lithium-selenium cathode materials[J]. Journal of Ningbo University(Natural Science and Engineering Edition), 2021, 0(3): 39-46 |
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| Authors: | YAN Tao1,' target=" _blank" rel=" external" >2,DUAN Xiangmei1,PAN Rongjian3,WU Lu3,DU Shiyu2 |
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| Affiliation: | 1.School of Physical Science and Technology, Ningbo University, Ningbo 315211, China; 2.Engineering Laboratory for Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China; 3.Th |
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| 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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| Keywords: | first principles selenium zigzag graphene nanoribbon lithium selenium battery |
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