In this paper, the simple and low-cost water extraction way was used to acquisition Betel leaves extracts (BLE). The water as the extraction solvent has the characteristics of low price, environmentally friendly, and good solubility for other extraction solvents. BLE was researched as an environmental-friendly inhibitor via various experimental methods and theoretical calculations. Electrochemical experiments manifest that BLE can restrain reactions of the cathode and anode of Q235 steel. The BLE concentration was 400 mg/L, the anti-corrosion efficiency was close to 94%. The experimental data show that BLE can show high-quality anti-corrosion nature for Q235 steel immersing in 1 M hydrochloric acid (HCl) environment at a certain temperature range. The morphology maps of scanning electron microscope (SEM) and atomic force microscopy (AFM) strongly proves the data of electrochemical experiments. In addition, the BLE adsorption at the Q235 steel surface belongs to the Langmuir mono-layer adsorption. Quantum chemical calculations (QCC) and molecular dynamics simulations (MDS) effectually manifest that BLE can show decent anti corrosion character. (C) 2020 Elsevier Inc. All rights reserved.