<trans-title xml:lang="en">Halogenated Ti<sub>3</sub>C<sub>2</sub> MXene as High Capacity Electrode Material for Li-ion Batteries </trans-title>

Meixia XIAO; Miaomiao LI; Erhong SONG; Haiyang SONG; Zhao LI; Jiaying BI

doi:10.15541/jim20210550

Journal of Inorganic Materials, Volume. 37, Issue 6, 660(2022)

Halogenated Ti₃C₂ MXene as High Capacity Electrode Material for Li-ion Batteries

Meixia XIAO1... Miaomiao LI1, Erhong SONG2,*, Haiyang SONG1,*, Zhao LI1 and Jiaying BI1 |Show fewer author(s)

Author Affiliations

¹1. College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an 710065, China

²2. State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China

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Figures & Tables(12)

1. Top and side views of M1, M2, M3, and M4 Ti₃C₂T₂ configurations

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2. Partial density of states (PDOS) and electron density difference of M3-Ti₃C₂T₂

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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

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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

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5. Top and side views of (a) Ti₃C₂F₂, (b) Ti₃C₂Cl₂ and (c) Ti₃C₂Br₂ with the adsorption of multi-layer Liions

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6. Partial density of states (PDOS) of M3-Ti₃C₂T₂ electrode with the maximum adsorption of Liions

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7. Top and side views of three feasible stacking configurations of double Ti₃C₂Cl₂.

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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.

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Table 1. Formation energy E_f of (eV) Ti₃C₂T₂ with four configurations
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Table 1. Formation energy E_f 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

Table 2. Lattice parameters a of M3-Ti₃C₂T₂ and corresponding bond lengths of l_Ti2-T and l_Ti2-C
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Table 2. Lattice parameters a of M3-Ti₃C₂T₂ and corresponding bond lengths of l_Ti2-T and l_Ti2-C
Ti₃C₂T₂ a /nm l_Ti2-T/nm l_Ti2-C/nm
Ti₃C₂F₂ 0.308 0.217 0.208
Ti₃C₂Cl₂ 0.319 0.251 0.211
Ti₃C₂Br₂ 0.325 0.264 0.213

Table 3. Adsorption energy (E_ab), charge transfer amount (Δq) and adsorption height (Δh), of Liion for stable M3-Ti₃C₂T₂-Li with Liion adsorbed on Ti₃C₂T₂ surface
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Table 3. Adsorption energy (E_ab), charge transfer amount (Δq) and adsorption height (Δh), of Liion for stable M3-Ti₃C₂T₂-Li with Liion adsorbed on Ti₃C₂T₂ surface
Ti₃C₂T₂-Li E_ab/eV Δq/e Δh/nm
M3-Ti₃C₂F₂-Li_T2 -1.21 0.61 0.021
M3-Ti₃C₂Cl₂-Li_T1 -0.72 0.40 0.026
M3-Ti₃C₂Br₂-Li_T1 -0.41 0.33 0.028

Table 4. Average open circuit voltage (OCV), adsorption energies of the Liions on the double (E_2nd) and triple (E_3rd) layers, and the maximum theoretical capacity (CM) of the multi-layer Li-ion adsorption of M3-Ti₃C₂T₂
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Table 4. Average open circuit voltage (OCV), adsorption energies of the Liions on the double (E_2nd) and triple (E_3rd) layers, and the maximum theoretical capacity (CM) of the multi-layer Li-ion adsorption of M3-Ti₃C₂T₂
Ti₃C₂T₂ OCV_1st/V OCV_2nd/V OCV_3rd/V E_2nd/eV E_3rd/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

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Meixia XIAO, Miaomiao LI, Erhong SONG, Haiyang SONG, Zhao LI, Jiaying BI. Halogenated Ti₃C₂ MXene as High Capacity Electrode Material for Li-ion Batteries [J]. Journal of Inorganic Materials, 2022, 37(6): 660

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Paper Information

Category: RESEARCH ARTICLE

Received: Aug. 29, 2021

Accepted: --

Published Online: Jan. 10, 2023

The Author Email: SONG Erhong (ehsong@mail.sic.ac.cn), SONG Haiyang (ygsfshy@sohu.com)

DOI:10.15541/jim20210550

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Formation energy Ef of (eV) Ti3C2T2 with four configurations

Table 1. Formation energy Ef of (eV) Ti3C2T2 with four configurations

Table 2. Lattice parameters a of M3-Ti3C2T2 and corresponding bond lengths of lTi2-T and lTi2-C

Table 2. Lattice parameters a of M3-Ti3C2T2 and corresponding bond lengths of lTi2-T and lTi2-C

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

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

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

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

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Table 1. Formation energy E_f of (eV) Ti₃C₂T₂ with four configurations

Table 1. Formation energy E_f of (eV) Ti₃C₂T₂ with four configurations

Table 2. Lattice parameters a of M3-Ti₃C₂T₂ and corresponding bond lengths of l_Ti2-T and l_Ti2-C

Table 2. Lattice parameters a of M3-Ti₃C₂T₂ and corresponding bond lengths of l_Ti2-T and l_Ti2-C

Table 3. Adsorption energy (E_ab), charge transfer amount (Δq) and adsorption height (Δh), of Liion for stable M3-Ti₃C₂T₂-Li with Liion adsorbed on Ti₃C₂T₂ surface

Table 3. Adsorption energy (E_ab), charge transfer amount (Δq) and adsorption height (Δh), of Liion for stable M3-Ti₃C₂T₂-Li with Liion adsorbed on Ti₃C₂T₂ surface

Table 4. Average open circuit voltage (OCV), adsorption energies of the Liions on the double (E_2nd) and triple (E_3rd) layers, and the maximum theoretical capacity (CM) of the multi-layer Li-ion adsorption of M3-Ti₃C₂T₂

Table 4. Average open circuit voltage (OCV), adsorption energies of the Liions on the double (E_2nd) and triple (E_3rd) layers, and the maximum theoretical capacity (CM) of the multi-layer Li-ion adsorption of M3-Ti₃C₂T₂