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Transformation of organic sulfur and its functional groups in nantong and laigang coal under microwave irradiation
Author(s) -
Wu Yue,
Zhang Shengfu,
Cai Shuangshuang,
Xiao Xiong,
Yin Cheng,
Xu Jian,
Qiu Shuxing,
Yu Wenzhou,
Hu Meilong,
Wen Liangying
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26051
Subject(s) - sulfur , chemistry , coal , sulfide , density functional theory , microwave , dissociation (chemistry) , analytical chemistry (journal) , fourier transform infrared spectroscopy , organic chemistry , computational chemistry , chemical engineering , physics , quantum mechanics , engineering
The microwave irradiation experiment of Nantong coal (NTC) and Laigang coal (LGC) has been carried out in a microwave oven and the transformation of organic sulfur and its functional groups was investigated via compact sulfur tester and Fourier transform infrared spectra. The dielectric properties of coal sample are also measured by an Agilent N5244A network analyzer. The result shows that a certain amount of organic sulfur in both NTC and LGC is transformed into iron sulfide, sulfate, and sulfur‐containing gas after irradiation of microwave. The retention proportion of the three typical sulfur‐containing functional groups in coal is ranking as: disulfide bond (S—S) > sulfinyl (SO) > sulfydryl (—SH), and such phenomenon has been explained by the first principle calculation based on the density functional theory. The calculation results of Fukui indices, electrostatic potential, and frontier orbital analysis indicate the reactivity of the SO and SS is lower than that of the —SH. The calculated bond dissociation enthalpies and bond dissociation times indicate the chemical bonds of —SH and S—S need more time to rupture than SO when microwave power is 1000 W. © 2019 Wiley Periodicals, Inc.