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Journal of Inorganic Materials, Volume. 39, Issue 10, 1151(2024)

First-principles Calculation Study of the Oxidation Resistance of PANI Modified Ti3C2(OH)2

Yunkai ZHOU1,2, Yaqi DIAO1,3, Minglei WANG1,3, Yanhui ZHANG1,3、*, and Limin WANG1,3
Author Affiliations
  • 11. Center for Advanced Structural Materials, State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
  • 22. Department of Graduates, Hebei Normal University of Science & Technology, Qinhuangdao 066004, China
  • 33. School of Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
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    Figures&Tables (11)
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    References (30)
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    Figures & Tables(11)
    Front and top views of the atomic structures of nano-slabs of MXene
    1. Front and top views of the atomic structures of nano-slabs of MXene

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    Front (a) and top (b) views of the atomic structures of red-PANI (C6H5N1)
    2. Front (a) and top (b) views of the atomic structures of red-PANI (C6H5N1)

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    Front (a) and top (b) views of the atomic structures of red-PANI/Ti3C2(OH)2 composite
    3. Front (a) and top (b) views of the atomic structures of red-PANI/Ti3C2(OH)2 composite

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    Front and top views of the oxygen adsorption sites on Ti3C2 surface and their adsorption energies
    4. Front and top views of the oxygen adsorption sites on Ti3C2 surface and their adsorption energies

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    Front and top views of the oxygen adsorption sites on Ti3C2(OH)2 surface and their adsorption energies
    5. Front and top views of the oxygen adsorption sites on Ti3C2(OH)2 surface and their adsorption energies

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    Front and top views of the oxygen adsorption sites on Ti3C2O2 surface and their adsorption energies
    6. Front and top views of the oxygen adsorption sites on Ti3C2O2 surface and their adsorption energies

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    Front and top views of the oxygen adsorption sites on red-PANI surface and their adsorption energies
    7. Front and top views of the oxygen adsorption sites on red-PANI surface and their adsorption energies

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    Front and top views of the oxygen adsorption sites on red-PANI/Ti3C2(OH)2 surface and their adsorption energies
    8. Front and top views of the oxygen adsorption sites on red-PANI/Ti3C2(OH)2 surface and their adsorption energies

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    • Table 1. Lattice parameters and Ti-C bond lengths in Ti3C2, Ti3C2(OH)2 and Ti3C2O2

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      Table 1. Lattice parameters and Ti-C bond lengths in Ti3C2, Ti3C2(OH)2 and Ti3C2O2

      Systema/Å dTi1-C/Å dTi2-C/Å
      Ti3C23.10[TW], 3.06[30], 3.10[31]2.14[TW], 2.22[30], 2.22[31]2.09[TW], 2.05[30], 2.05[31]
      Ti3C2(OH)23.08[TW], 3.09[31], 3.09[31], 3.11[31]2.18[TW], 2.21[31], 2.19[31], 2.22[31]2.08[TW], 2.08[31], 2.06[31], 2.07[31]
      Ti3C2O23.04[TW], 3.09[31], 3.08[31], 3.10[31]2.23[TW], 2.20[31], 2.22[31]2.16[TW], 2.14[31], 2.05[31], 2.11[31]

    • Table 2. Lattice parameters a (Å) for three kinds of adsorption sites on surfaces of Ti3C2, Ti3C2(OH)2 and Ti3C2O2

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      Table 2. Lattice parameters a (Å) for three kinds of adsorption sites on surfaces of Ti3C2, Ti3C2(OH)2 and Ti3C2O2

      PositionTiA/HA/OATiB/HB/OBTiC/HC/OC
      @Ti3C23.103.083.09
      @Ti3C2(OH)23.103.073.11
      @Ti3C2O23.043.043.04

    • Table 3. Bader charge of Ti3C2(OH)2 and PANI before and after their combination, together with the electron transfer information

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      Table 3. Bader charge of Ti3C2(OH)2 and PANI before and after their combination, together with the electron transfer information

      SystemAtom labelBeforeAfterTransfer
      PANIC1-0.01-0.02-0.01
      C2-N+0.45+0.44-0.01
      N-1.22-1.23-0.01
      H1-N+0.42+0.420
      H2+0.04+0.040
      Ti3C2(OH)2Ti1(End)+1.57+1.50-0.07
      Ti2(Middle)+1.44+1.19-0.25
      H+0.55+0.48-0.07
      O-1.23-1.15+0.08
      C-1.62-1.42+0.20
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    Yunkai ZHOU, Yaqi DIAO, Minglei WANG, Yanhui ZHANG, Limin WANG. First-principles Calculation Study of the Oxidation Resistance of PANI Modified Ti3C2(OH)2[J]. Journal of Inorganic Materials, 2024, 39(10): 1151

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    Paper Information

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    Received: Mar. 25, 2024

    Accepted: --

    Published Online: Dec. 13, 2024

    The Author Email: Yanhui ZHANG (yhzhang@ysu.edu.cn)

    DOI:10.15541/jim20240143

    Topics

    laser devices and laser physics
    Lasers and Laser Optics
    Laser physics
    laser manufacturing
    Instrumentation, Measurement and Metrology