Abstract
To improve the formulation of high-sulfur coal inhibitor, the inhibition mechanism of Zn2+ and Fe2+ on the α-thiophenol groups in coal was analyzed. The results of natural bond orbital analysis show both Zn2+ and Fe2+ formed coordination bonds with –SH, but the Zn2+ complex was more stable. The activation energy required for the chemical adsorption of O2 on α-thiophenol groups increased by 47.62 kJ/mol due to the influence of Zn2+, which is 12.02 kJ/mol higher than that of the Fe2+ complex. In addition, thermal analysis experiments show 20% ZnCl2 aqueous solution increased the ignition point of Hulusu coal by 27 °C, and the oxidation reaction temperature of various active functional groups increased by 17.3 °C–45.9 °C; FeCl2 only inhibited the functional groups containing O/N/S; and catalyzed the combustion of aliphatic carbon and aromatic carbon skeletons. Therefore, the inhibition effect of Zn2+ was stronger than that of Fe2+.
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