A STUDY ON ADSORPTION BEHAVIOUR OF INHIBITOR PIPERIDINE ON PASSIVE FILM OF STAINLESS STEEL BY QUANTUM CHEMISTRY ab initio METHOD

J Chin Soc Corr Pro

1999, Vol. 19

Issue (2): 65-71 DOI:

Research Report

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A STUDY ON ADSORPTION BEHAVIOUR OF INHIBITOR PIPERIDINE ON PASSIVE FILM OF STAINLESS STEEL BY QUANTUM CHEMISTRY ab initio METHOD

Zilong Tang;

天津大学材料学院

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Abstract Three kinds of quantum chemistry methods, semiemperical SCF/PM3(improved MNDO)and ab initio SCF/STO-3G and SCF/6-31G,were applied to clarify the origin of the good inhibition performance of piperidine (PD) on passive film of stainless steel.According to the data of formation heat and absolute energy of molecules with different possible conformation,the chair style conformation of PD is stable.With O-Fe-O-Fe-O and O-Cr-O-Cr-O being succedaneums of one dimension oxide film,the optimized geometry and electron energy level of these molecules were calculated by ab initio SCF/STO-3G.On the basis of chemical reaction generalized perturbation theory,the interaction between inhibitor PD and metal oxide was discussed.The results indicated that the adsorption of PD on passive film is a charge control reaction.The adsorption of PD can be ascribed to N atom acting as electron donor to chalets with Fe and Cr atoms in oxide film. The obtained adsorpton bond energy is in agreement with the single bond energy of normal Fe, Cr complexes including nitrogen aton.Moreover,the adsorption orientation of PD on passive film was deduced preliminarily.

Key words: ab initio calculation adsorbtion organic inhibitor oxide film

Received: 19 July 2005

Corresponding Authors: Zilong Tang

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Zilong Tang. A STUDY ON ADSORPTION BEHAVIOUR OF INHIBITOR PIPERIDINE ON PASSIVE FILM OF STAINLESS STEEL BY QUANTUM CHEMISTRY ab initio METHOD. J Chin Soc Corr Pro, 1999, 19(2): 65-71 .

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https://www.jcscp.org/EN/ OR https://www.jcscp.org/EN/Y1999/V19/I2/65

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