碳掺杂六方氮化硼氧化脱硫性能的理论研究

Theoretical Study on the Oxidative Desulfurization Performance of Carbon Doped Hexagonal Boron Nitride

采用密度泛函方法计算了包括苯并噻吩(BT),二苯并噻吩(DBT),二甲基二苯并噻吩(DMDBT)在内的芳香性硫化合物在掺杂碳的六方氮化硼表面的吸附及氧化机理。结果表明,O2在掺杂碳的氮化硼首先被活化为O_(2)^(-),O_(2)^(-)作为活性氧物种进一步将硫化物氧化为亚砜或砜。三种芳香性硫化物在碳掺杂氮化硼表面的脱硫性能按照DMDBT,DBT,BT的顺序降低。

The adsorptions of aromatic sulfur compounds involving the benzothiophene(BT), dibenzothiophene(DBT), and 4,6-dimethyl-dibenzothiophene(DMDBT) on the carbon doped hexagonal boron nitride and the subsequent conversion were calculated by density functional theory. The calculation results indicated that the adsorption of O2 was firstly activated to superoxide(O_(2)^(-)) on the CN or CB doped surface, and then the sulfur compounds were oxidized to sulfoxide or sulfones. The reaction activity of three aromatic sulfides on carbon doped boron nitride surface decreased in the order of DMDBT, DBT and BT..