NO_x和SO_2在Cu_2O(111)表面上同时脱除的DFT研究

The DFT study of simultaneous reduction of NO_x and SO_2 over Cu_2O(111) surface

采用密度泛函理论,系统研究了SO_2和NO_x在Cu_2O(111)表面上同时脱除的反应机理。计算结果表明,在Cu_2O(111)表面上,NO_2会直接与SO_2反应,进而生成SO_3和NO,反应能垒是121.372kJ/mol;SO_2与NO之间的反应是通过NO先以二聚体的形式生成N_2和O,生成的O原子与SO_2生成SO_3的过程是整个反应过程的速控步骤,能垒是139.992kJ/mol。根据以上结果总结出了Cu_2O(111)表面上SO_2和NO_x共同脱除的机理,将对研究NO_x和SO_2共同脱除提供重要的理论指导意义。

In this paper,the interaction mechanism of SO_2 and NOx on Cu_2O（111） surface are explored by density functional theory.The results demonstrate that：on Cu_2O（111）surface,the NO_2 interacts directly with SO_2 to produce NO and SO_3 firstly and the activation energy is 1_21.37_2kJ/mol.When SO_2 interacts with the NO,the process can be described as follow：NO will produce the N_2 and O firstly in the dimer method,and the SO_2 is oxidized to SO_3 by the dissociated O,the rate determining step of this process has an activation energy of 139.99_2kJ/mol.From the above results,this paper concludes the process of the simultaneous reduction of NO_x and SO_2 over Cu_2O（111）surface,and the results of this paper has great significance to researchers to study the simultaneous reduction of NO_x and SO_2.