A quantum chemistry calculation study on the inhibition efficiency of the para‐chlorobenzene nitriles on carbon steel in hydrochloric acid

Abstract

The inhibition mechanism and the relationship between the inhibition efficiency of para‐chlorobenzene nitriles on carbon steel in hydrochloric acid, and their molecular structure, were studied by microscopy and quantum chemistry calculations. The inhibition of carbon steel was achieved by chemisorption of the para‐chlorobenzene nitriles onto the surface of the carbon steel. The greater was the σ_N (absolute value) and the less the E_LUMO value, the greater was the inhibition efficiency.

Citation

Xuejun, X., Shunan, C., Ling, P., Xunjie, G. and Keru, P. (2004), "A quantum chemistry calculation study on the inhibition efficiency of the para‐chlorobenzene nitriles on carbon steel in hydrochloric acid", Anti-Corrosion Methods and Materials, Vol. 51 No. 2, pp. 101-104. https://doi.org/10.1108/00035590410523184