Fig. 1. The infrared spectra of the coal marked at the main peak position after baseline correction
(a): 2 000~400 cm-1; (b): 3 600~2 500 cm-1
Fig. 2. Relationship between H/C ratio and parameters obtained from FTIR calculation
(a): Apparent aromaticity fa(FTIR)vs H/C ratio; (b): (R/C)uvs H/C ratio; (c): Hal/H and Aar/Aalvs H/C ratio
Fig. 3. Curve-fitted FTIR spectra of the aliphatic C—H stretching vibrational band in range of 3 000 to 2 800 cm-1
Fig. 4. Relationship between CH2/CH3 values and H/C atomic ratios
Fig. 5. Curve-fitted FTIR spectra of the aliphatic C—H stretching vibrational band in range of 900 to 730 cm-1
Fig. 6. Spectral decomposition results of coal samples with 10 bands method
Fig. 7. Relationship between H/C atomic ratios and parameters obtained from Raman spectra
(a): Area ratio of each peak and H/C atomic ratio; (b): Different peak area ratio and H/C atomic ratio; (c): Main peak FWHM and H/C atomic ratio
Fig. 8. Simple coal structure model using Raman and infrared analysis
样品 | HY | HJ | BL | DJ | HK |
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工业分析 /Wt% | Ad | 6.08 | 10.34 | 5.74 | 11.12 | 7.17 | Vd | 33.74 | 31.25 | 33.85 | 33.08 | 34.79 | FCd | 60.18 | 58.41 | 60.41 | 55.80 | 58.05 | 元素分析 /Wt% | Cd | 70.68 | 67.28 | 73.79 | 66.93 | 66.05 | Hd | 4.50 | 4.02 | 4.46 | 3.79 | 4.32 | Od | 17.48 | 17.16 | 14.89 | 16.73 | 20.77 | Nd | 0.80 | 0.71 | 0.84 | 0.73 | 0.70 | Sd | 0.46 | 0.49 | 0.28 | 0.70 | 0.99 | H/C原子比 | 0.76 | 0.72 | 0.73 | 0.68 | 0.78 | O/C原子比 | 0.19 | 0.19 | 0.15 | 0.19 | 0.24 |
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Table 1. Proximate and ultimate analysis of different samples
序号 | 位置/cm-1 | 官能团 |
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1 | 3 419~3 359 | O—H或N—H伸缩振动 | 2 | 3 080~3 035 | 芳香环C—H伸缩振动 | 3 | 2 975~2 955 | 脂肪族CH3反对称伸缩振动 | 4 | 2 925~2 919 | 脂肪族CH2反对称伸缩振动 | 5 | 2 900 | 脂肪族C—H反对称伸缩振动 | 6 | 2 863 | 脂肪族CH3对称伸缩振动 | 7 | 2 848 | 脂肪族CH2对称伸缩振动 | 8 | 1 745~1 730 | 脂肪族(油脂, 酸, 酮, 醛)(C=O) | 9 | 1 721~1 695 | 芳香族(羟基, 羧基) | 10 | 1 615~1 585 | 芳香环(C=C) | 11 | 1 500~1 450 | (C—C)ar伸缩 | 12 | 1 460~1 450 | 脂肪链(CH3, CH2) | 13 | 1 380 | 对称(—CH2—)弯曲变形 | 14 | 1 300~1 000 | 酚醛(C—O—C)伸缩变形 | 15 | 900~700 | 芳香键; (C—H)ar面外弯曲振动 | 16 | 880~860 | 芳香环(CH), 相邻单H变形 | 17 | 849 | 芳香环(CH), 相邻双H变形 | 18 | 776~730 | 芳香环(CH), 相邻多H变形 | 19 | 730~720 | 烷烃侧环[(CH2)n, n>4] |
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Table 2. Band assignments for different functional groups in FTIR spectra
名称 | 位置/cm-1 | 官能团 | 键型 |
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GL | 1 690 | 羰基(C=O) | sp2 | G | 1 597 | 芳香环象限呼吸; 烯烃(C=C) | sp2 | GR | ~1 540 | | sp2 | VL | 1 500 | 3~5芳香环; 芳香环半圆形呼吸; 无定形碳结构 | sp2, sp3 | VR | 1 420 | | sp2, sp3 | D | 1 372 | 芳烃(≥6个稠化苯环, 少于石墨) | sp2 | SL | 1 269 | 烷基芳醚; 对位芳烃 | sp2, sp3 | S | ~1 185 | Caromatic—Calky; 芳香脂肪族醚; 氢化芳香族环上的C—C; 六角金刚石碳sp3; 芳香环上的C—H | sp2, sp3 | SR | 1 109 | 芳香环上的C—H; 正交化二基取代苯环 | sp2 | R | ~930 | 烷烃和环烷烃上的C—C; 芳香环上的C—H | sp2, sp3 |
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Table 3. Assignment of bands for Raman spectra (1 800~800 cm-1) of coals
样品 | Hal/H | fa(FTIR) | (R/C)u | CH2/CH3 | Aar/Aal |
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HY | 0.76 | 0.68 | 0.28 | 1.92 | 0.30 | HJ | 0.77 | 0.70 | 0.29 | 1.54 | 0.29 | BL | 0.66 | 0.73 | 0.27 | 1.71 | 0.47 | DJ | 0.73 | 0.72 | 0.30 | 1.12 | 0.33 | HK | 0.72 | 0.69 | 0.26 | 1.84 | 0.35 |
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Table 4. Structure parameters from FTIR calculation