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

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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

Published: 16 July 2021

CLC number:

O481

About author:: Guanghong Zhong, master of Shanghai University of Engineering and Technology, majoring in material phy-sics and chemistry. His research direction is semiconductor material and battery negative electrode material.Lili Wang, Lecturer, Shanghai University of Enginee-ring and Technology, master tutor. 2009.06 graduated from Wuhan University in condensed matter physics major received a doctorate. 2012.10-2013.10 visiting scholar, University of Pittsburgh, United States. from 2009.07 until now, lecturer, School of Mathematics and Statistics, Shanghai University of Engineering and Technology.

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Cite this article:

ZHONG Guanghong,WANG Lili,YANG Wen. First Principle of Surface Modification and Li Storage Capacity of Battery Anode Materials Ti₃C₂M₂ MXene[J]. Materials Reports, 2021, 35(Z1): 15-20.

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http://www.mater-rep.com/EN/ OR http://www.mater-rep.com/EN/Y2021/V35/IZ1/15

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