Journal of Inorganic Materials ›› 2022, Vol. 37 ›› Issue (6): 660-668.DOI: 10.15541/jim20210550
Special Issue: 【虚拟专辑】计算材料; 【信息功能】Max层状材料、MXene及其他二维材料
• RESEARCH ARTICLE • Previous Articles Next Articles
XIAO Meixia1(), LI Miaomiao1, SONG Erhong2(
), SONG Haiyang1(
), LI Zhao1, BI Jiaying1
Received:
2021-08-29
Revised:
2021-10-24
Published:
2022-06-20
Online:
2021-12-16
Contact:
SONG Erhong, associate professor. E-mail: ehsong@mail.sic.ac.cn;About author:
XIAO Meixia (1982–), female, associate professor. E-mail: mxxiao@xsyu.edu.cn
Supported by:
CLC Number:
XIAO Meixia, LI Miaomiao, SONG Erhong, SONG Haiyang, LI Zhao, BI Jiaying. Halogenated Ti3C2 MXene as High Capacity Electrode Material for Li-ion Batteries[J]. Journal of Inorganic Materials, 2022, 37(6): 660-668.
Fig. 1 Top and side views of M1, M2, M3, and M4 Ti3C2T2 configurations Blue, black and nattier blue balls represent Ti, C and T atoms, respectively, where T denotes F, Cl or Br atoms Colorful views ave arailable on website
Ti3C2T2 | M1/eV | M2/eV | M3/eV | M4/eV |
---|---|---|---|---|
Ti3C2F2 | -4.23 | -4.60 | -4.94 | -4.77 |
Ti3C2Cl2 | -2.44 | -3.07 | -3.33 | -3.20 |
Ti3C2Br2 | -1.95 | -2.57 | -2.81 | -2.69 |
Table 1 Formation energy Ef of (eV) Ti3C2T2 with four configurations
Ti3C2T2 | M1/eV | M2/eV | M3/eV | M4/eV |
---|---|---|---|---|
Ti3C2F2 | -4.23 | -4.60 | -4.94 | -4.77 |
Ti3C2Cl2 | -2.44 | -3.07 | -3.33 | -3.20 |
Ti3C2Br2 | -1.95 | -2.57 | -2.81 | -2.69 |
Ti3C2T2 | a /nm | lTi2-T /nm | lTi2-C /nm |
---|---|---|---|
Ti3C2F2 | 0.308 | 0.217 | 0.208 |
Ti3C2Cl2 | 0.319 | 0.251 | 0.211 |
Ti3C2Br2 | 0.325 | 0.264 | 0.213 |
Table 2 Lattice parameters a of M3-Ti3C2T2 and corresponding bond lengths of lTi2-T and lTi2-C
Ti3C2T2 | a /nm | lTi2-T /nm | lTi2-C /nm |
---|---|---|---|
Ti3C2F2 | 0.308 | 0.217 | 0.208 |
Ti3C2Cl2 | 0.319 | 0.251 | 0.211 |
Ti3C2Br2 | 0.325 | 0.264 | 0.213 |
Fig. 2 Partial density of states (PDOS) and electron density difference of M3-Ti3C2T2 Blue, black and nattier blue balls represent Ti, C and T atoms, respectively, and red- and blue-colored regions indicate electron accumulation and depletion, respectively Colorful figures are available on website
Fig. 3 Strain energy to strain curves of M3-Ti3C2T2 along (a) x- and (b) y-direction, respectively, and (c) elasticmodulus values in x and y directions Blue, black and nattier blue balls represent Ti, C and T atoms, respectively Colorful figures are available on website
Ti3C2T2-Li | Eab/eV | Δq/e | Δh/nm |
---|---|---|---|
M3-Ti3C2F2-LiT2 | -1.21 | 0.61 | 0.021 |
M3-Ti3C2Cl2-LiT1 | -0.72 | 0.40 | 0.026 |
M3-Ti3C2Br2-LiT1 | -0.41 | 0.33 | 0.028 |
Table 3 Adsorption energy (Eab), charge transfer amount (Δq) and adsorption height (Δh), of Liion for stable M3-Ti3C2T2-Li with Liion adsorbed on Ti3C2T2 surface
Ti3C2T2-Li | Eab/eV | Δq/e | Δh/nm |
---|---|---|---|
M3-Ti3C2F2-LiT2 | -1.21 | 0.61 | 0.021 |
M3-Ti3C2Cl2-LiT1 | -0.72 | 0.40 | 0.026 |
M3-Ti3C2Br2-LiT1 | -0.41 | 0.33 | 0.028 |
Fig. 4 Schematic diagram of Li-ion migration path on (a) Ti3C2F2, (b) Ti3C2Cl2 and (c) Ti3C2Br2, and corresponding energy profiles and transition states of Li-ion migration on (d) Ti3C2F2, (e) Ti3C2Cl2 and (f) Ti3C2Br2 surfaces Colorful figures are available on website
Fig. 5 Top and side views of (a) Ti3C2F2, (b) Ti3C2Cl2 and (c) Ti3C2Br2 with the adsorption of multi-layer Liions Blue, black, nattier blue, and purple balls represent Ti, C, T, and Li atoms, respectively. 1 Å=0.1 nm Colorful figures are available on website
Ti3C2T2 | OCV1st /V | OCV2nd /V | OCV3rd /V | E2nd /eV | E3rd /eV | CM /(mA h·g-1) |
---|---|---|---|---|---|---|
Ti3C2F2 | 0.57 | 0.61 | - | -5.25 | - | 521.41 |
Ti3C2Cl2 | 0.37 | 0.53 | 0.54 | -5.48 | -4.51 | 674.21 |
Ti3C2Br2 | 0.34 | 0.51 | 0.52 | -5.39 | -4.45 | 491.14 |
Table 4 Average open circuit voltage (OCV), adsorption energies of the Liions on the double (E2nd) and triple (E3rd) layers, and the maximum theoretical capacity (CM) of the multi-layer Li-ion adsorption of M3-Ti3C2T2
Ti3C2T2 | OCV1st /V | OCV2nd /V | OCV3rd /V | E2nd /eV | E3rd /eV | CM /(mA h·g-1) |
---|---|---|---|---|---|---|
Ti3C2F2 | 0.57 | 0.61 | - | -5.25 | - | 521.41 |
Ti3C2Cl2 | 0.37 | 0.53 | 0.54 | -5.48 | -4.51 | 674.21 |
Ti3C2Br2 | 0.34 | 0.51 | 0.52 | -5.39 | -4.45 | 491.14 |
Fig. 7 Top and side views of three feasible stacking configurations of double Ti3C2Cl2. Blue, black, green, and purple balls represent Ti, C, T, and Li atoms, respectively; Colorful figures are available on website
Fig. 8 (a) Schematic illustration of the diffusion path of Liion, (b) corresponding energy profiles and configurations of transition states, (c) atomic structures and interlayer distances at initial and transition states of D33-Ti3C2Cl2 during interlayer Li-ion migration. Blue, black and green balls represent Ti, C and T atoms, respectively. 1 Å =0.1 nm; Colorful figures are available on website
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