Experiments and theoretical calculations to explore the potential of anti-corrosion performance corresponding dioxopromethaxine hydrochloride(DPZ) and promethazine hydrochloride(PZ) for copper in 0.5 M H2SO4 solution. The electrochemical test results and topography information indicated that corrosion inhibition ability of PZ outshines DPZ, the suppression efficiency was high to 96.98% and 93.43%, respectively. The results indicated that two corrosion inhibitor adsorption models follow the Langmuir. Combing XPS and FT-IR confirmed that the DPZ and PZ can adsorp on the copper surface. The molecular dynamics simulation(MD) calculation based on DFT theory verifies the DPZ and PZ successful adsorptionon Cu(1 1 1) surface.