▎ 摘　　要

In this paper, the mechanism of formaldehyde oxidation by the doped carbon-based single atom catalysts, mainly including Fe/DV-N4, Co/DV-N4 and Pd/DV-N4, is investigated by density functional theory (DFT). The Fe-doped system shows the strongest adsorption to formaldehyde, which is followed by Pd. The molecular dynamics method is used to simulate the kinetic process of formaldehyde adsorption on the surfaces of the three catalysts at different temperatures, where the adsorption energy, radial distribution function (RDF) and diffusion coefficient are analyzed. The optimum adsorption temperature of formaldehyde in both the Fe and Co systems is 500 K, which is 300 K in the Pd system. The oxidation mechanism of formaldehyde on the Fe/DV-N4 and Pd/DV-N4 surfaces is studied based on the Eley-Rideal (E-R) mechanism. The reaction path is searched and the energy distribution is determined, where the heat released is mainly from the dehydrogenation of formaldehyde, and the highest energy barrier is 2.63 eV in the Fe/DV-N4 system. However, the maximum energy barrier of the pathway is 6.08 eV in the Pd/DV-N4 system. Thus, the Fe/DV-N4 shows a higher catalytic activity for formaldehyde oxidation due to a smaller energy barrier.