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The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations,quantum Born-Oppenheim molecular dynamic simulations(BOMD)and micro-kinetic analysis.We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal(E-R)reaction,where O2 molecule is activated by two pre-adsorbed CO molecules.The formed OCOAuOCO intermediate dissociates into two CO2 molecules synchronously,which is the rate-limiting step with an energy barrier of 0.47 eV.By using the micro-kinetic analysis,the CO oxidation following the tri-molecular E-R reaction pathway entails much higher reaction rate(1.43×105 s-1)than that of bimolecular Langmuir-Hinshelwood(L-H)pathway(4.29 s-1).Further,the quantum BOMD simulation at the temperature of 300 K demonstrates the whole reaction process in real time.