电池负极材料Ti3C2M2 MXene表面修饰及Li存储能力的第一性原理计算研究

材料导报

2021, Vol. 35

Issue (Z1): 15-20

无机非金属及其复合材料

电池负极材料Ti₃C₂M₂ MXene表面修饰及Li存储能力的第一性原理计算研究

仲光洪, 汪丽莉, 杨稳

上海工程技术大学数理与统计学院,上海 201600

First Principle of Surface Modification and Li Storage Capacity of Battery Anode Materials Ti₃C₂M₂ MXene

ZHONG Guanghong , WANG Lili, YANG Wen

School of Mathematics, Mathematics and Statistics, Shanghai University of Engineering and Technology, Shanghai 201600, China

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摘要 Ti₃C₂是一种具有较好Li存储能力的电池负极材料,表现为金属导电性,具有较好的循环使用率和低的迁移势垒等优点。本研究采用密度泛函理论(DFT),运用第一性原理计算了多种表面基团作表面修饰结构的电子性能。
本研究选取九种表面基团,分别是卤族F、Cl,氧族O、S、Se、Te,等相对分子质量OH、NH₂、CH₃。表面基团吸附设计了三种方法:Ti(2)上方吸附、C上方吸附、Ti(1)上方吸附,计算结果表明,同一种表面基团中的Ti(2)上方吸附具有更低的体系总能量E₀,结构表现更加稳定。而在同一组中质量分数小的基团及原子数少的基团,电子性能越好,有更好的电子传输性能。最终对比表面基团F、O、OH的结合能,分别是-5.37 eV、-4.96 eV、-5.00 eV,F基团的结合能最低,表现为最好的结构稳定性,而Ti₃C₂O₂具有最大的开路电压0.44 eV和最高的Li存储容量268.61 mA·h·g^-1

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关键词: 第一性原理 Ti₃C₂ MXene材料电子结构电池负极材料

Abstract: Ti₃C₂ is a kind of anode material with good storage performance, which is characterized by metal conductivity, good cycle utilization, low migration barrier and so on. In this paper, density functional theory (DFT) is used to calculate the electronic properties of various surface groups. Nine kinds of surface groups were selected and divided into three categories: one group of F, Cl halogen group, one group of O, S, Se, Te oxygen group , one group of relative molecular weight, etc. Three adsorption sites were designed for surface groups: adsorption above Ti(2), adsorption above C, adsorption above oxygen group The results show that the upper adsorption of the same surface group has lower system energy Ti(2) and the structure is more stable. In the same group, the group with small mass fraction and the group with small number of atoms have better electronic performance and better electron transport performance. The binding energy F, O, OH the surface groups was -5.37 eV, -4.96 eV, -5.00 eV, the F has lowest binding energy, which showed the best structural stability.And the Ti₃C₂O₂ has a maximum open circuit voltage of 0.44 eV and a maximum Li storage capacity of 268.61 mA·h·g^-1.

Key words: first principles Ti₃C₂ MXene materials electronic structure battery anode material

发布日期: 2021-07-16

ZTFLH:

O481

通讯作者: llwang@sues.edu.cn

作者简介: 仲光洪,上海工程技术大学硕士在读,材料物理与化学专业,研究方向是半导体材料和电池负极材料。汪丽莉,上海工程技术大学讲师,硕士研究生导师。2009.06毕业于武汉大学凝聚态物理专业获博士学位。2012.10—2013.10美国匹兹堡大学访问学者。2009.07—至今,上海工程技术大学数理与统计学院讲师。2016—2018年国家自然科学基金青年项目(主持),纳米复合热电材料的热电性能机理研究。2011年获上海工程技术大学大学生创新论坛一等奖(指导教师),2017年度获上海工程技术大学青年五四奖章,2019年获上海工程技术大学青年教师教学竞赛三等奖。

引用本文:

仲光洪, 汪丽莉, 杨稳. 电池负极材料Ti₃C₂M₂ MXene表面修饰及Li存储能力的第一性原理计算研究[J]. 材料导报, 2021, 35(Z1): 15-20.
ZHONG Guanghong , WANG Lili, YANG Wen. First Principle of Surface Modification and Li Storage Capacity of Battery Anode Materials Ti₃C₂M₂ MXene. Materials Reports, 2021, 35(Z1): 15-20.

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