Application of molecular simulation in photocatalytic denitrification experiment teaching from wastewater
In this paper,the photocatalytic denitrification reaction(PCDN)experiment was designed,and a hydrothermal transverse thermal stripping method was developed to prepare Cl/S doped metal free carbon nitride nanotubes as photocatalyst(Cl/S-TCN).The changes of electronic structure and PCDN reaction in the photocatalytic process were simulated by Material Studio software.Compared with carbon nitride obtained by direct calcination of melamine,Cl/S-TCN has larger specific surface area and stronger light response intensity which improves the performance of PCDN reaction.DFT cal-culation shows that the surface Cl and S dopants preferentially adsorbs the O atom in NO-3,c denitrifi-cation reaction PCDN driven by metatransfers e-to the N atom through the O atom,and finally destroys the N-O bond.The experiment aims to train students to analyze the photocatalytic free catalyst under visible light from the molecular point of view,deepen students'understanding of chemistry knowledge and improve students'ability to solve complex engineering problems.
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