Structural Characterization and Molecular Model Construction of Gas-Fat Coal With High Sulfur in Shanxi

Table 1. Coal quality analysis
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Table 1. Coal quality analysis
工业分析/% 元素分析/% 形态硫分析% H/C O/C
M_ad A_ad V_daf C_daf H_daf O_daf N_daf S_daf S_s S_p S_o
1.60 12.13 34.67 84.78 5.30 5.52 1.29 3.11 5.08 13.02 81.90 0.75 0.05

Table 2. FTIR analysis for hydroxyl groups in coal

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Table 2. FTIR analysis for hydroxyl groups in coal

峰位置 /cm^-1	峰面积	相对含量/%	化学结构
3 686	0.35	0.33	Free hydroxyl groups
3 649	0.81	0.77	Free hydroxyl groups
3 623	1.38	1.32	Free hydroxyl groups
3 497	47.00	45.00	OH…π
3 415	29.45	28.20	OH…π
3 350	14.02	13.42	OH…OH
3 281	11.44	10.96	OH…O

Table 3. Oxygen containing functional groups in coal FTIR analytical

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Table 3. Oxygen containing functional groups in coal FTIR analytical

峰位置 /cm^-1	峰面积	相对含量 /%	化学结构
1 077	6.71	4.91	aryl ethers
1 287	14.01	10.25	C—O phenols
1 309	0.70	0.51	C—O phenols
1 336	2.88	2.11	C—O phenols
1 382	15.84	11.59	—CH₃
1 407	2.64	1.93	—CH₃, —CH₂
1 434	14.62	10.70	—CH₃, —CH₂
1 467	7.32	5.35	—CH₃, —CH₂
1 508	3.08	2.25	aromatic C=C
1 548	8.34	6.10	aromatic C=C
1 581	12.82	9.38	aromatic C=C
1 613	25.2	18.45	conjugated C=C
1 647	15.29	11.18	conjugated C=O
1 673	5.36	3.92	carboxylic acid
1 712	1.87	1.37	carboxylic acid

Table 4. FTIR analysis for aliphatic hydrocarbon structure in coal

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Table 4. FTIR analysis for aliphatic hydrocarbon structure in coal

峰位置 /cm^-1	峰面积	相对含量 /%	化学结构
2 844	2.81	17.55	sym.R₂CH₂
2 861	1.83	11.43	sym.R₂CH₂
2 885	2.25	14.05	sym.R₃CH
2 904	2.28	14.24	sym.R₃CH
2 917	2.06	12.87	asym.R₂CH₂
2 929	2.19	13.68	asym.RCH₃
2 948	1.75	10.81	asym.RCH₃
2 962	0.72	4.50	asym.RCH₃
2 999	0.14	0.87	asym.RCH₃

Table 5. FTIR analysis for aromatic hydrocarbon structure in coal

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Table 5. FTIR analysis for aromatic hydrocarbon structure in coal

峰位置 /cm^-1	峰面积	相对含量/%	化学结构
740	0.67	8.11	2 adjacent H deformation
752	1.64	19.82	3 adjacent H deformation
800	2.00	24.23	4 adjacent H deformation
817	0.53	6.42	4 adjacent H deformation
861	0.51	6.23	5 adjacent H deformation
874	2.91	35.19	5 adjacent H deformation

Table 6. ¹³C CP/MAS-NMR functional groups and chemical shift

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Table 6. ¹³C CP/MAS-NMR functional groups and chemical shift

化学位移, 10^-6	主要官能团结构
14~20	R-CH₃
20~26	Ar-CH₃
26~35	—CH₂—
35~50	CH, C
50~60	O—CH₃, O—CH₂—
60~70	O—CH
75~90	R—O—R
100~129	Ar—H
129~148	Bridgehead(C—C)
148~165	Ar—O
165~185	—COOH
185~200	—C＝O

Table 7. ¹³C-NMR structural parameters in coal
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Table 7. ¹³C-NMR structural parameters in coal
f_ar f_al $f_{al}^{*}$ $f_{al}^{H}$ $f_{al}^{O}$ $f_{a}^{C}$ f'_a $f_{a}^{H}$ $f_{a}^{N}$ $f_{a}^{S}$ $f_{a}^{B}$ $f_{a}^{P}$ X_b H_ar/H
0.77 0.23 0.06 0.14 0.03 0.03 0.74 0.26 0.48 0.12 0.32 0.04 0.43 0.35

Table 8. XPS analysis of S(2p) in coal
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Table 8. XPS analysis of S(2p) in coal
特征峰归属电子结合能/eV 峰面积相对含量/%
硫醚(醇) 163.70 1 001.13 18.40
噻吩 164.09 1 952.44 35.90
(亚)砜 165.15 1 502.00 27.61
无机硫 170.00 983.99 18.09

Table 9. XPS analysis of N(1s) in coal
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Table 9. XPS analysis of N(1s) in coal
特征峰归属电子结合能/eV 峰面积相对含量/%
吡啶氮 398.78 3 585.05 49.20
吡咯氮 400.41 1 752.85 24.05
质子化吡啶 401.52 1 425.41 19.56
氮氧化物 403.00 523.33 7.19

Table 10. Aromatic structural unit in coal molecular structure model
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Table 10. Aromatic structural unit in coal molecular structure model

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Tao GE, Yang LI, Meng WANG, Fen LI, Ming-xu ZHANG, [in Chinese]. Structural Characterization and Molecular Model Construction of Gas-Fat Coal With High Sulfur in Shanxi[J]. Spectroscopy and Spectral Analysis, 2020, 40(11): 3373

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