Recently, considerable attention has been drawn to single atom catalysts owning to their exceptional catalytic performance in various chemical processes. Here, by using periodic density functional theory, we investigate an Al atom doped MoS2 (Al-MoS2) as a potential catalyst to reduce nitrous oxide (N2O) in the presence of CO or C2H4 molecule. The reduction of N2O over Al-MoS2 is following two successive steps. N2O is first decomposed on the Al atom to form Al-O* active site, and then CO or C2H4 interacts with the Al-O* site to generate CO2 or ethylene oxide. The removal of the O* species located on the Al atom requires a negligible activation barrier (0.05 eV), which is lower than those of ever-obtained for noble metals. The ethylene oxidation by the adsorbed O* species on Al-MoS2 needs a barrier of 0.36 eV, which can be easily overcome at low temperatures. Based on our results, the reduction of N2O by CO or C2H4 has a fast kinetics. These novel results can provide useful insights to understand N2O reduction mechanism on nanocatalysts.
