How did the corrosion inhibitor work in amino-functionalized ionic liquids for CO2 capture: Quantum chemical calculation and experimental

Quantum chemical calculations was used for efficiently screening of the corrosion inhibitors from a series of organic and inorganic inhibitors for 20# carbon steel in CO 2 -saturated [TETAH][Lys] solution in the this work, which was different from the traditional usage by employed for confirming the experimental results. The inhibitors of MBI and Na 2 MoO 4 were emerged as the best alternatives, inhibiting the corrosion by provided a layer of protection between the carbon steel and the solution. It was found that the greatest contribution to the adsorption of MBI and Na 2 MoO 4 was S15 and Mo1, and these two inhibitors were of the mixed and anodic type inhibitor, respectively. The adsorption of them on carbon steel obeyed the Langmuir isotherm and involved competitive physisorption and chemisorption. The kinetic of the adsorptions were investigated, and the thermodynamic parameters had been calculated. The experimental results demonstrated a reasonably good agreement between theory and experiment, and a reference was provide for the optimum additive agent in the technical design.