Computational simulation application in the research of desulfurization mechanism

With the development of computation technology, molecular simulation has been applied to the fields of chemical research, education and other areas, such as computational biology and materials science. Compared with the traditional experiment method, molecular simulation can give us more information about the microscale behavior of the reactants by using the theoretical approaches based on the density functional theory (DFT). This paper mainly expounds the application of the computational simulation technology in the mechanism research of the desulfurization catalyst. The achievements and progress in the mechanism research are also introduced.