XRD and Raman Spectroscopy Characterization of Graphitization Trajectories of High-Rank Coal

Huan-tong LI; Dai-yong CAO; Wei-guo ZHANG; Lu WANG

doi:10.3964/j.issn.1000-0593(2021)08-2491-08

Spectroscopy and Spectral Analysis, Volume. 41, Issue 8, 2491(2021)

XRD and Raman Spectroscopy Characterization of Graphitization Trajectories of High-Rank Coal

Huan-tong LI^1、*, Dai-yong CAO^{3、3; *;}, Wei-guo ZHANG^{1、1; 2;}, and Lu WANG^4、4;

Author Affiliations

¹1. College of Geology and Environment, Xi’an University of Science and Technology, Xi’an 710054, China

³3. College of Geoscience and Surveying Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China

⁴4. Chongqing Institute of Geology and Mineral Resources, Chongqing 401120, China

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Figures & Tables(10)

Fig. 1. Correlation of H/C (a), O/C (b) atomic ratios and vitrinite reflectivity (R_m)

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$(a) X-ray diffraction profiles of the representative de-mineralized samples; (b) Curve-fitting of two Lorentz-Gaussian peaks for H11 coal at 26.44°(002-band) and 26.18°(γ-band) in 2θ range 24°~28°, signifying the number of crystalline carbon and aromatic carbon, respectively. The dots and the red line indicate the observed intensities and generated intensities respectively$

Fig. 2. (a) X-ray diffraction profiles of the representative de-mineralized samples; (b) Curve-fitting of two Lorentz-Gaussian peaks for H11 coal at 26.44°(002-band) and 26.18°(γ-band) in 2θ range 24°~28°, signifying the number of crystalline carbon and aromatic carbon, respectively. The dots and the red line indicate the observed intensities and generated intensities respectively

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Fig. 3. Correlation between XRD parameters and vitrinite reflectivity (R_max) for serial graphitized coals

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Fig. 4. Grouping of graphitized coals according to (002) and (γ) FWHM

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Fig. 5. Raman spectra are composed of first-order regions, with the main peaks suggested (graphite G peak and D₁ to D₄ defect-activated peaks), and corresponding second-order regions resulting from overtone scattering

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Fig. 6. Raman spectroscopy parameters versus d₀₀₂
(a): P_G (G band position); (b): P₁ (G and D1 band separation); (c): R₁=I_D1/I_G, peak height ratio; (d): R₂=A_D1/(A_G+A_D1), peak area ratio; (e): structure model

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Fig. 7. Correlation of I_D1/I_G, d₀₀₂ and H/C atomic ratio for serial graphitized coals

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Table 1. Vitrinite reflectance, proximate and ultimate analysis of samples

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Table 1. Vitrinite reflectance, proximate and ultimate analysis of samples

Samples	R_m/%	Proximate analysis/%				Ultimate analysis/%					H/C	O/C
Samples	R_m/%	M_ad	A_d	V_daf	FC_ad	N_daf	C_daf	H_daf	S_daf	$O_{daf}^{*}$	H/C	O/C
H1	5.46	0.51	11.12	6.95	82.23	0.42	88.05	1.33	1.64	8.56	0.181	0.073
H2	6.13	6.22	13.30	4.23	77.08	0.25	90.70	1.26	1.23	6.56	0.167	0.054
H3	6.18	0.45	3.44	4.31	91.96	0.29	93.23	0.79	0.82	4.87	0.102	0.039
H4	6.29	0.59	1.23	4.76	93.50	0.38	94.54	1.05	0.40	3.64	0.133	0.029
H5	5.67	5.26	12.38	5.21	78.06	0.16	87.22	0.88	2.48	9.26	0.121	0.080
H6	7.20	1.81	1.39	5.79	91.19	0.18	93.05	0.93	0.26	5.58	0.120	0.045
H7	6.89	3.95	8.62	4.66	83.35	0.14	92.54	0.74	0.37	6.22	0.095	0.050
H8	7.29	1.97	6.26	4.65	87.51	0.10	91.68	0.71	0.31	7.20	0.093	0.059
H9	5.53	1.27	10.26	4.21	84.75	0.06	94.50	0.47	0.30	4.67	0.060	0.037
H10	7.89	3.05	11.62	4.85	81.19	0.02	95.27	0.44	0.26	4.00	0.056	0.031
H11	7.56	1.42	42.86	6.83	51.92	0.01	94.21	0.45	0.34	5.00	0.057	0.040
W12	5.98	2.29	19.52	4.52	73.68	0.61	89.96	1.25	0.48	7.70	0.166	0.064
W13	5.64	3.01	24.39	6.28	66.33	0.46	89.16	1.18	0.48	8.72	0.159	0.073
W14	6.32	2.73	11.88	4.09	81.31	0.65	88.54	1.91	0.95	7.95	0.258	0.067
W15	5.65	2.88	17.72	5.90	73.51	0.68	89.25	1.75	1.39	6.93	0.235	0.058
Y16	5.76	1.68	10.14	8.65	79.53	0.38	92.66	0.83	0.43	5.71	0.107	0.046
Y17	5.87	1.85	13.50	7.56	77.09	0.46	91.07	0.87	0.67	6.94	0.114	0.057
Y18	7.20	3.92	11.65	6.22	78.21	0.23	91.85	0.71	0.40	6.81	0.092	0.056
Y19	7.81	0.98	21.06	5.6	72.36	0.05	96.47	0.20	0.29	3.00	0.025	0.023

Table 2. Peak positions, full width at half maximum (FWHM), and obtained structural parameters extracted from curve-fitting of (002), (γ) bands for samples of XRD spectra

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Table 2. Peak positions, full width at half maximum (FWHM), and obtained structural parameters extracted from curve-fitting of (002), (γ) bands for samples of XRD spectra

Samples		2θ₍₀₀₂₎ /(°)		FWHM₍₀₀₂₎ /(°)		2θ₍_γ₎ /(°)		FWHM₍_γ₎ /(°)		d₀₀₂ /nm		L_c /nm		L_a /nm		L_a/L_c		N		G.D
H1		25.64		4.48		22.66		6.84		0.347 2		1.80		5.42		3.01		5		-
H2		25.63		4.16		22.42		5.59		0.347 3		1.93		8.12		4.20		6		-
H3		25.48		4.54		22.39		7.86		0.349 3		1.77		7.17		4.04		5		-
H4		25.55		3.93		23.47		7.46		0.348 3		2.05		7.74		3.78		6		-
H5		25.97		2.75		24.51		4.90		0.342 8		2.94		10.70		3.64		9		0.140
H6		26.02		2.33		25.01		4.09		0.342 1		3.47		8.09		2.33		10		0.221
H7		26.25		1.33		25.23		3.74		0.339 3		6.06		9.44		1.56		18		0.547
H8		26.28		1.08		25.42		3.23		0.338 8		7.50		13.41		1.79		22		0.605
H9		26.30		0.66		25.64		1.85		0.338 5		12.18		27.18		2.23		36		0.640
H10	26.44		0.35		26.18		0.69		0.336 8		23.20		55.68		2.40		69		0.837
H11	26.48		0.30		26.27		0.60		0.336 3		27.20		58.82		2.16		81		0.895
W12	25.29		5.07		20.91		5.07		0.351 9		1.59		6.65		4.19		5		-
W13	25.48		3.78		24.45		7.81		0.349 2		2.13		7.08		3.32		6		-
W14	25.55		3.77		24.27		8.03		0.348 4		2.14		4.66		2.18		6		-
W15	25.61		3.83		24.23		7.70		0.347 5		2.10		4.64		2.21		6		-
Y16	25.63		2.99		23.52		4.16		0.347 3		2.69		9.42		3.50		8		-
Y17	25.68		2.64		24.91		5.93		0.346 6		3.05		13.40		4.39		9		-
Y18	26.14		0.72		25.34		2.68		0.340 6		11.17		21.29		1.91		33		0.395
Y19	26.30		0.45		26.04		0.78		0.338 5		17.78		43.02		2.42		53		0.640

Table 3. Raman spectroscopic parameters for the graphitized coals

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Table 3. Raman spectroscopic parameters for the graphitized coals

Samples	D₁/cm^-1		G/cm^-1		P₁	R₁	R₂
Samples	position	FWHM	position	FWHM	P₁	R₁	R₂
H1	1 339	94	1 589	55	250	1.29	0.68
H2	1 341	61	1 584	39	243	2.60	0.80
H3	1 338	78	1 587	51	249	1.71	0.72
H4	1 341	64	1 584	39	243	2.49	0.81
H5	1 343	52	1 578	48	235	2.23	0.71
H6	1 342	54	1 579	53	237	2.98	0.75
H7	1 344	49	1 582	47	238	2.87	0.75
H8	1 345	50	1 580	43	235	2.54	0.74
H9	1 343	49	1 580	46	237	2.92	0.76
H10	1 341	39	1 570	25	229	0.34	0.34
H11	1 345	36	1 575	21	230	0.33	0.36
W12	1 342	90	1 595	49	253	1.35	0.71
W13	1 344	76	1 596	50	252	1.65	0.71
W14	1 325	130	1 591	46	266	0.87	0.71
W15	1 327	125	1 596	42	269	0.83	0.71
Y16	1 344	58	1 589	53	245	1.65	0.64
Y17	1 345	65	1 594	56	249	1.70	0.66
Y18	1 348	45	1 582	28	234	1.03	0.63
Y19	1 344	43	1 577	22	233	0.66	0.56

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Huan-tong LI, Dai-yong CAO, Wei-guo ZHANG, Lu WANG. XRD and Raman Spectroscopy Characterization of Graphitization Trajectories of High-Rank Coal[J]. Spectroscopy and Spectral Analysis, 2021, 41(8): 2491

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Paper Information

Category: Research Articles

Received: Mar. 25, 2021

Accepted: --

Published Online: Sep. 8, 2021

The Author Email: LI Huan-tong (htlcumt@126.com)

DOI:10.3964/j.issn.1000-0593(2021)08-2491-08

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