Abstract:The desulfurization mechanisms of thiophene and 2-methyl thiophene were investigated by the density functional theory (DFT) during pyrolysis under water vapor atmosphere. All possible reaction pathways of these desulfurization mechanisms were explored at M06-2X/6-311g (d) level. The Multwfn3.0 and VMD1.9.2 programs were used to analyze weak interactions between thiophene compounds and H2O molecule. It can be seen that hydrogen bonds can be formed in the reactions of thiophene sulfurs and H2O. Since H2O molecul… Show more
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