DFT study of interaction between HCHO molecule and tri-s-triazine g-C3N4 surface

Abstract The interaction between HCHO molecule and tri-s-triazine g-C3N4 surface was studied by using DFT method. The vacancy site adsorption of HCHO molecule on g-C3N4 surface is the most stable, and calculated adsorption energy is -0.213 eV. HCHO is dissociated after adsorption with the cleavage of C H bonds (C H1 and C H2) and forming of N H bonds (N2 H1 and N4 H2). The electrons transfer from HCHO to g-C3N4 surface in the course of the interaction between HCHO and g-C3N4 surface. The electrons donated by HCHO molecule are mainly from oxygen atom and hydrogen atoms. However, the electrons do not stay in nitrogen atoms (N2 and N4) bonded with hydrogen atoms (H1 and H2), while may transfer to carbon atoms by nitrogen atoms, that is, the electrons from HCHO molecule may transfer first to neighbor nitrogen atoms of g-C3N4 surface, then transfer to carbon atoms bonded with nitrogen atoms.