表面羟基辅助甲醛分子在金红石型TiO2(110)表面迁移动力学研究

As the photo-dissociation product of methanol on the TiO₂(110) surface,the diffusion and desorption processes of formaldehyde (HCHO) were investigated by using scanning tunneling microscope (STM) and density functional theory (DFT).The molecular-level images revealed the HCHO molecules could diffuse and desorb on the surface at 80 K under UV laser irradiation.The diffusion was found to be mediated by hydrogen adatoms nearby,which were produced from photodissociation of methanol.Diffusion of HCHO was significantly decreased when there was only one H adatom near the HCHO molecule.Furthermore,single HCHO molecule adsorbed on the bare TiO₂(110) surface was quite stable,little photo-desorption was observed during laser irradiation.The mechanism of hydroxyl groups assisted diffusion of formaldehyde was also investigated using theoretical calculations.