Experimental and computational insights into the adsorption of a hydrazone-based heterocyclic compound on steel rebar in synthetic concrete pore solution

합성 콘크리트 공극 솔루션에서 철근에 히드라존 기반 헤테로고리 화합물의 흡착에 대한 실험 및 계산 통찰력

The corrosion inhibitive effect of a new hydrazone-based heterocyclic compound for steel in simulated concrete pore solution with 3.5 wt.% sodium chloride was investigated by experimental and computational techniques. Electrochemical studies, up to 30 days of immersion, and surface analysis (X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and scanning electron microscope (SEM)) were performed to assess the corrosion protection abilities of investigated compound for steel rebar. Results showed that adding the organic compound to the chloride contaminated concrete pore solution decreased the corrosion rate of the steel rebar thanks to the effective adsorption of inhibitor molecules. After 30 days of immersion of steel rebar in inhibited chloride contaminated synthetic concrete pore solution, the inhibition efficiency exceeded 80% at low concentration of 1 mmol/L. Computational studies by Density Functional based Tight Binding (DFTB) method revealed the formation of covalent bonds between the hydrazone molecule and the iron surface.