A theoretical study of two novel Schiff bases as inhibitors of carbon steel corrosion in acidic medium

被引：34

作者：

Padash, Rahman ^{[1
,2
]}

Rahimi-Nasrabadi, Mehdi ^{[1
,2
]}

Rad, Ali Shokuhi ^{[3
]}

Sobhani-Nasab, Ali ^{[4
]}

Jesionowski, Teofil ^{[5
]}

Ehrlich, Hermann ^{[6
]}

机构：

[1] Baqiyatallah Univ Med Sci, Syst Biol & Poisonings Inst, Chem Injuries Res Ctr, Tehran, Iran

[2] Baqiyatallah Univ Med Sci, Fac Pharm, Tehran, Iran

[3] Islamic Azad Univ, Qaemshahr Branch, Dept Chem Engn, Qaemshahr, Iran

[4] Islamic Azad Univ, Young Researchers & Elite Club, Arak Branch, Arak, Iran

[5] Poznan Univ Tech, Fac Chem Technol, Inst Chem Technol & Engn, Poznan, Poland

[6] TU Bergakad, Inst Elect & Sensor Mat, Freiberg, Germany

来源：

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2019年 / 125卷 / 02期

关键词：

DENSITY-FUNCTIONAL THEORY; MILD-STEEL; STEREOCHEMICAL CONFORMATION; ELECTRONIC-STRUCTURE; MOLECULAR-STRUCTURE; IRON CORROSION; HCL MEDIUM; DERIVATIVES; ADSORPTION; SURFACE;

D O I：

10.1007/s00339-018-2376-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this research, the efficiency of two Schiff bases (SB-I and SB-II) as inhibitors of carbon steel corrosion in acidic medium was investigated to find the relationship between molecular structure parameters and the experimental percentage inhibition efficiencies. The computational data and experimental IE% were subjected to correlation analysis, demonstrating that the effect of the inhibitors is strongly linked to electronic properties, including the energies of frontier molecular orbitals (HOMO and LUMO energy), energy band gap (E-gap), dipole moment (), electronegativity (), electron affinity (A), global hardness (), softness (sigma), ionization potential (I), fraction of electrons transferred from inhibitor molecules to metallic atoms (N), and total energy. In addition, we used natural bond orbital analysis to obtain the Fukui functions. The results were also investigated to estimate the significance of the nitrogen and oxygen atoms for the preventive effect. There was found to be good correlation between the theoretically obtained data and reported empirical data.

引用

页数：11

共 75 条

[1]

Al-Sabagh, 2013, EGYPT J PET, V22, P101, DOI [https://doi.org/10.1016/j.ejpe.2012.09.004, DOI 10.1016/J.EJPE.2012.09.004]

[2] The isoxazolidines: a new class of corrosion inhibitors of mild steel in acidic medium [J].

Ali, SA ;

Saeed, MT ;

Rahman, SU .

CORROSION SCIENCE, 2003, 45 (02) :253-266

[3] A study of the inhibition of iron corrosion in HCl solutions by some amino acids [J].

Amin, Mohammed A. ;

Khaled, K. F. ;

Mohsen, Q. ;

Arida, H. A. .

CORROSION SCIENCE, 2010, 52 (05) :1684-1695

[4]

[Anonymous], 2012, J MAT ENV SCI

[5] EN, EIS and polarization studies to evaluate the inhibition effect of 3H-phenothiazin-3-one, 7-dimethylamin on mild steel corrosion in 1 M HCl solution [J].

Ashassi-Sorkhabi, H. ;

Seifzadeh, D. ;

Hosseini, M. G. .

CORROSION SCIENCE, 2008, 50 (12) :3363-3370

[6] Theoretical investigation of the inhibition of corrosion by some triazole Schiff bases [J].

Awad, M. K. ;

Issa, R. M. ;

Atlam, F. M. .

MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION, 2009, 60 (10) :813-819

[7] Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface [J].

Awad, Mohamed K. ;

Mustafa, Mohamed R. ;

Elnga, Mohamed M. Abo .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 959 (1-3) :66-74

[8] Synthesis, electrochemical and quantum chemical studies of some prepared surfactants based on azodye and Schiff base as corrosion inhibitors for steel in acid medium [J].

Bedair, M. A. ;

El-Sabbah, M. M. B. ;

Fouda, A. S. ;

Elaryian, H. M. .

CORROSION SCIENCE, 2017, 128 :54-72

[9] Electrochemical and theoretical investigation on the corrosion inhibition of mild steel by thiosalicylaldehyde derivatives in hydrochloric acid solution [J].

Behpour, M. ;

Ghoreishi, S. M. ;

Soltani, N. ;

Salavati-Niasari, M. ;

Hamadanian, M. ;

Gandomi, A. .

CORROSION SCIENCE, 2008, 50 (08) :2172-2181

[10] The inhibition of mild steel corrosion in hydrochloric acid media by two Schiff base compounds [J].

Behpour, M. ;

Ghoreishi, S. M. ;

Gandomi-Niasar, A. ;

Soltani, N. ;

Salavati-Niasari, M. .

JOURNAL OF MATERIALS SCIENCE, 2009, 44 (10) :2444-2453

← 1 2 3 4 5 6 7 8 →