【摘 要】
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Focusing on a model system,i.e.the oxidative desulfurization(ODS)of dibenzothiophene(DBT)using H2O2 as oxidant in [HMIm]BF4 ionic liquid(IL),this work prese
【机 构】
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Institute of Theoretical Chemistry,Shandong University,Jinan,250100
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Focusing on a model system,i.e.the oxidative desulfurization(ODS)of dibenzothiophene(DBT)using H2O2 as oxidant in [HMIm]BF4 ionic liquid(IL),this work presents a theoretical elucidation of the dual role of IL as catalyst and extractant by performing DFT calculations.It is found that as a catalyst,both the cation and anion of the IL play important roles in the oxidation process of DBT to dibenzothiophene sulfone(DBTO2): they act as respectively the donor and acceptor of intermolecular hydrogen bonds to promote the O-O and O-H cleavages of H2O2 and to stabilize transition state structures.With assistance of the IL,the barriers of two elementary steps involved in the transformation from DBT to DBTO2 are effectively decreased.As an extractant,both the cation and anion present stronger interactions with DBTO2 than DBT,which is attributed to the larger polarity of the former.Furthermore,calculated interaction energies of cation-molecule complexes are larger than those of anion-molecule complexes,indicating that the cation plays a more important role in the extraction and separation process of sulfur compound from fuels.
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