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Chapter

Organic Corrosion Inhibitors

Bharat Chandra Sahu

Abstract

Organic corrosion inhibitors are preferred due to its environmental friendly and
effectiveness at a wide range of temperatures. The efficiency of an organic inhibitor
depends on the size of the organic molecule, aromaticity, type, and number of bond-
ing atoms or groups in the molecule (either π or σ), nature and surface charge, the
distribution of charge in the molecule, and type of aggressive media. The presence of
polar functional groups with S, O, or N atoms in the molecule, heterocyclic com-
pounds and pi electrons present in the molecule also increases the efficiency of these
organic corrosion inhibitors. The use of computational chemistry such as density
functional theory (DFT), molecular dynamic simulation (MD), Monte Carlo (MC)
simulations, and quantitative structure-activity relationship (QSAR) modeling has
been applied for study of corrosion inhibition properties of organic compounds. This
chapter will explain about theoretical and computational study of organic compounds
as corrosion inhibitors.

Keywords: organic corrosion inhibitors, physisorption, cathodic inhibitors, anodic

inhibitors, mixed inhibitors

1. Introduction

Corrosion is a natural process and also a universal phenomenon of metals. Corro-

sion is the deterioration of the metal in the presence of the surrounding environment
by chemical or electrochemical means [1–10]. The corrosion of metals results into a
huge loss of economy in the world [11–14]. There are various methods to reduce or
prevent corrosion. The use of corrosion inhibitors is one of the ways to protect metal
surfaces against corrosion [15–18]. In the early days, inorganic compounds such as
nitrates, chromates, borates, silicates, chromates, phosphate, and molybdates were
used as inhibitors for the prevention of corrosion [19–31]. Due to the toxic and
environmental effects of that inorganic inhibitor, scientists start using environment
friendly organic inhibitor for prevention of corrosion [32–35]. The organic com-
pounds that contain mainly nitrogen, oxygen, sulfur phosphorus, and multiple bonds
or aromatic rings in their structures act as corrosion inhibitors [36, 37]. Various
heterocyclic aromatic compounds are studied as organic inhibitors [38–48]. It has
been studied by various groups that carboxylate and amine of aliphatic compounds
can be used as organic inhibitors [49–52].
In this article, there will be a detailed study of organic compounds as inhibitors and
their computational and theoretical studies will be explained. There are various
reviews papers on molecular modeling of compounds as corrosion inhibitors by
1
Introduction to Corrosion - Basics and Advances

various groups. The DFT and MD s simulation studies about adsorption of the organic
corrosion inhibitors and the metal surface in various corrosive environments.

2. Organic corrosion inhibitors

Organic corrosion inhibitors are preferred due to its environmental friendly and
effectiveness at wide range of temperatures [53–59]. The efficiency of an organic
inhibitor depends on the size of the organic molecule, aromaticity, type, and number
of bonding atoms or groups in the molecule (either π or σ), nature and surface charge,
the distribution of charge in the molecule and type of aggressive media. The presence
of polar functional groups with S, O, or N atoms in the molecule, heterocyclic com-
pounds and pi electrons present in the molecule also increases the efficiency of these
organic corrosion inhibitors. The adsorption of the molecule on the metal surface
depends on the polar function of the molecule. The organic compound that contains
oxygen, nitrogen and/or sulfur blocked the active corrosion sites by adsorbing on the
metallic surface.
The organic compounds act as cathodic, anodic, and mixed inhibitors. The organic
molecules exhibiting a strong affinity for metal surfaces show good inhibition effi-
ciency. The organic compounds adsorb on the surface of the metal to form a protective
film which displace water from the metal surface and protect it against corrosion. The
organic inhibitors adsorb onto the metallic surface depend on the chemical structure of
the inhibitors, type of environment, and surface charge of the metal. The inhibitor
adsorption on metal surfaces occurs through donor-acceptor interactions (physical,
chemical, or mixed type) [60–63]. The organic inhibitors are adsorbed on metal surface
either by physisorption or chemisorptions mechanism. The physisorption occurs
through an electrostatic interaction between the metal surface and inhibitor’s charged
molecule [64–66]. The chemisorptions mechanism occurs through charge transfer share
between the adsorbed inhibitor molecules and the metal surface.
The mechanism of organic corrosion inhibition takes place in two steps. The first
step involves the transfer of the corrosion inhibitors over the metallic surface. In the
second step interactions between metal surface and adsorbed inhibitor molecules
occur [67–69]. In physisorption, the adsorbed inhibitor molecules are not in direct
contact with the metallic surface. A layer of solvents which are already adsorbing on
the surface molecules separated the inhibitor molecules [70, 71].
The mechanism of organic corrosion inhibition in aqueous medium can be occurs
as follows [72].

M þ nH2 O $ MðH2 OÞnads (1)

MðH2 OÞn ads þ 2X $ M ðH2 OÞn ðXÞ2 ads (2)

 

M ðH2 OÞn ðXÞ2 ads $ M ðH2 OÞn ðXÞ2 ads þ 2e (3)

   

M ðH2 OÞn ðXÞ2 ads $ M2þ þ OH þ 2X þ Hþ (4)

 

In the presence of organic corrosion inhibitor (INH), the following mechanism

operates [73, 74].

M þ nH2 O $ MðH2 OÞnads (5)

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MðH2 OÞn ads þ 2X $ M ðH2 OÞn ðXÞ2 ads (6)

 

M ðH2 OÞn ðXÞ2 ads þ INH Hþ $ M ðH2 OÞn ðXÞ2 INH H (7)
   
ads

The effect of organic compounds as corrosion inhibitors and adsorption on metal

surfaces depends on various factors. Temperature is one of the factors. The increase in
temperature results in a decrease in the inhibition of corrosion due to adsorption on
metallic surface decreases [75, 76]. Then inhibitor concentration is another parameter
for the effectiveness of the organic inhibitor molecules. With increasing inhibitor
concentration, inhibition efficiency of compounds increases. However, after certain
concentration, there is no further enhancement of inhibition. The effectiveness of the
organic inhibitor also depends on the electronic structure and molecular size of the
molecule [77, 78]. The organic compound with high molecular size generally shows a
better corrosion inhibitor than compound with lower molecular size. But, too big
molecular size compound show a decrease in adsorption on metallic surfaces due to a
decrease in solubility. The molecular electronic structure is one of the aspects of
corrosion inhibitors. The planar geometry organic compound acts as better corrosion
inhibitor than with vertical geometry of the compounds. The aromatic organic com-
pounds having conjugation in the form behave as effective corrosion inhibitors The
aromatic compound containing electron-donating substituent such as –OCH3, –CH3,
–OH, –NH2, –NHR, and –NR2 increases the organic corrosion inhibitor molecules,
whereas, electron-withdrawing substituent such as –CN, –COOH, –COOC2H5, and
–NO2 decreases inhibitor molecules [79]. The effect of aromatic substituted substitu-
ent on corrosion inhibition can be determined by Hammett substituent constant (σ)
values. The corrosion inhibition efficiency of substituted aliphatic linear and cyclic
compounds can be determined by Taft constant (σ*) values [80]. The Hammett
equation is shown below

KR
log ¼ ¼ ρσ (8)
KH

whereas KH and KR are equilibrium constants for non-substituted and substituted

compounds. σ is the Hammett constant, ρ is its magnitude depending on the nature of
metal-inhibitor interactions.

3. Computational method used for corrosion inhibitors

There are various experimental methods for the evaluation of the inhibition per-
formance of corrosion inhibitors. The synthesis of organic compounds for corrosion
inhibitors using experimental methods is expensive and time-consuming. The syn-
thesis of organic inhibitors requires multiple steps and also so many side products are
generated in the synthesis of organic molecules. Recently, computational methods
have been used extensively for the study of corrosion inhibition [81–95]. The corro-
sion inhibition can be known by knowing the mechanism of interaction between the
inhibitor molecules and the metal surface. The interaction of the metal and inhibitor at
the atomic and molecular levels cannot be understood by experimental study. The
deeper insights into the mechanism of corrosion inhibitors on metal surfaces can be
understood by molecular modeling method [96]. Molecular modeling techniques
provide mechanistic processes at the atomic and molecular levels [97–118].
3
Introduction to Corrosion - Basics and Advances

The behaviors of atomic and molecular interactions at microscopic and macro-

scopic can be analyzed by molecular modeling techniques [119, 120]. The interactions
between molecules at the microscopic level can be known by molecular modeling
simulations. Molecular modeling techniques are divided into three categories: ab initio
electronic structure methods, semi-empirical methods, and atomistic simulation.
The ab initio method is also called first principles electronic structure method and
is based on the law of quantum mechanics. The different ab initio methods are the
Hartree–Fock Self-Consistent Field (HF-SCF) method, Møller–Plesset perturbation
theory (MPn), coupled cluster (CC), and density functional theory (DFT). The den-
sity functional theory (DFT) has been used widely for understanding metal-inhibitor
interactions at the molecular level.

3.1 Density functional theory

DFT has been used for understanding the molecular structural behavior of corro-
sion inhibitors [121–125]. In the DFT method, one function is determined in terms of
another function, which is essentially the meaning of the word “functional”. The
energy of a system in the DFT method is obtained from its electron density. Com-
monly used DFT methods are the B3LYP, BLYP, B3P86, B3PW91, and PW91. Basis
sets are sets of linear combinations of mathematical functions that are used to describe
the shapes of atomic orbitals. The use of basis sets is necessary to be able to carry out
ab initio calculations. Basis sets describe atomic orbitals by assigning a group of basis
functions to each atom within a molecule. There exist broad lists basis sets that are
used to perform ab initio calculations. The DFT/ B3LYP method using the 6-31G and
6-311G basis sets is the most widely used in corrosion inhibition studies.
The mechanism of corrosion inhibition can be understood by using DFT simula-
tions. DFT simulation helps in finding the interactions of inhibitor with metal surface.
For understanding the interactions of inhibitor with metal surface, the computational
methods provide information about highest occupied (HO) and lowest unoccupied
(LU) molecular orbitals (MO), frontier orbital energies, energy band gap, hardness,
electronegativity, Mulliken and Fukui population analyses, electron-donating power,
electron-accepting power, chemical potential, hardness, softness, dipole moment, and
number of electrons transferred.

3.1.1 HOMO and LUMO

The adsorption ability and corrosion inhibition effectiveness of a compound can be

linked to energy of frontier molecular orbital (FMOs; EHOMO and ELUMO), hardness
(Z), electronegativity (w), dipole moment (m), softness (s), and fraction of electron
transfer (DN). The chemical relativities of molecules in a corrosion inhibitor molecule
are related to HOMO and LUMO electron densities. The highest occupied molecular
orbital (HOMO) donates electrons to the free d orbital of a metal. The lowest unoc-
cupied molecular orbital (LUMO) accepts electrons from the metal. Lower values
indicate higher tendency of accepting electrons. The positive values are connected
with chemisorptions, whereas negative values are with physisorption. The higher
electron-donating capability is associated with a higher HOMO in the heteroatom
molecules heteroatom.
HOMO and LUMO were associated with electron-donating and electron-accepting
abilities of molecules, respectively, according to FMOs theory. Inhibitor molecules
having high energy of HOMO will be effective to transfer the electrons to a metallic
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surface and low LUMO energy value shows that the molecule is a good electron
acceptor. Koopmans theorem [126] is a bridge between DFT and MO theory and it can
be used in the prediction of ionization potential (IP) and electron affinity (EA) values
of molecules. According to this theorem, IP and EA can be expressed via the following
equations:

IP ¼ EHOMO (9)
EA E ¼ ELUMO (10)

Further, the energy difference between LUMO and HOMO called an energy gap
(ΔE) is also an essential parameter toward the description of reactivity of a molecule.

ΔE ¼ ELUMO EHOMO (11)

ΔE having a large value show low reactivity of molecules with metal surface while
a molecule with a low value of ΔE strongly adsorbed on a metal surface.

3.1.2 Electronegativity (ɳ), chemical potential (μ), hardness (η), and softness (σ) indices

The ɳ, μ, η, and σ parameters are related to the total electronic energy (E) with
respect to the number of electrons (N) at a constant external potential. The ɳ is
defined as the negative value of μ. Within the framework of finite differences
approaches, these parameters can be expressed in the form of ground-state IP and
ground-state EA values of a chemical compound. The theoretical formulas can be
expressed as [127]:

IP þ EA
μ¼
2
IP EA
η¼
2
1
σ¼
η

The electron-donating power and electron-accepting power of the molecule to

accept and donate electrons are related to IP and EA. The inhibition abilities of the
molecule based on their ability to accept and receive electrons provide information.

3.1.3 The fraction of electrons transferred (ΔN)

The tendency of an inhibitor molecule to transfer its electron to a metal surface,

the hardness, and electronegativity predict ΔN. The interaction between the metal
surface and inhibitor molecule on the basis of the fraction of electrons transferred. An
inhibitor can transfer its electron if ΔN > 0 and vice versa if ΔN [128–130].

3.1.4 Fukui indices (FIs)

The local reactivity and selectivity of molecule can be understood by Fukui func-
tions. The nucleophilic and electrophilic regions of attack of inhibitor molecules are
5
Introduction to Corrosion - Basics and Advances

provided by Fukui function. The Fukui Indices (FIs) pinpoint the reactive sites
in which the electrophilic or nucleophilic attacks are large or small. HSAB theory
gave the prediction and interpretation of many CQ parameters and Fukui
functions is also an early attempt in this direction Fukui Indices f(r) is the first
derivative of ρ(r) with respect to the number of electrons (N) at a constant external
potential v(r). FIs were identified with respect to hard or soft reagents by involving
the HSAB principle. A simple approximation can be used with the aid of finite
difference approximation and Mulliken’s population analysis in which FIs were
determined [131].

3.2 Atomistic simulations

Atomistic simulations also called force field methods or molecular mechanics are
based on the principles of classical physics. The atomistic simulations are the investi-
gation and simulation of physical phenomena on a molecular level. The two well-
known atomistic simulation methods are the molecular dynamics (MD) [132–135] and
Monte Carlo (MC) [136, 137] simulation techniques.

3.2.1 Molecular dynamics (MD) simulations

MD simulations provide the actual trajectory of a system by simulating the time

evolution of the system. The concept of MD simulation is based on solving Newton’s
equations of motion for the atoms in the simulation system using numerical
integration [138, 139].

3.2.1.1 Total energy minimization

The first step in atomistic simulations is to find a stable structure by the total
energy minimization process (geometry optimization). The lowest energy configura-
tion of the atoms in a system can reach by adjusting their coordinates. The net forces
acting on the atoms are zero.

3.2.1.2 Ensemble

An ensemble is defined by its thermodynamic states such as constant pressure,

temperature, and volume mimicking experimental conditions during a molecular
mechanics simulation. The main ensembles used for the molecular dynamics simula-
tion are the microcanonical ensemble (NVE), canonical ensemble, isobaric-isothermal
(NPT), and grand canonical ensembles (μVT) [140].

3.2.1.3 Force fields

The set of parameters acting on the nuclei of atoms by which the potential energy
(U) of a system is calculated of a molecular system is called Force fields. To find a
correct force field is a challenging task in every simulation for a given system.
Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies
(COMPASS) is the general force fields used for corrosion inhibition studies. In addi-
tion to ab initio calculations, COMPASS was parameterized considering various
experimental data including organic compounds made with H, C, N, O, S, and P
atoms, halogens, and metals. Universal force field (UFF) [141, 142], is an all-atom
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potential containing parameters for each atom, and the consistent-valence force field
(CVFF) t is a generalized valence force field that allow treating of organic molecules
as well as metals [143–145].

3.2.1.4 Periodic boundary condition

Atomistic simulations are usually carried out in a stimulation box. It can be

obtained by treating a small system of about 100–10,000 particles using the periodic
boundary condition approach. The corrosion inhibition systems are infinite systems
where thousands of atoms and molecules are involved. The periodic boundary condi-
tion eliminates surface effects caused by the finite size of a system, and makes it more
of an infinite one. In periodic boundary conditions, all atoms in the simulation box are
replicated throughout space to form an infinite lattice.

3.2.2 Monte Carlo (MC) simulations

The MC method can simulate a system under thermodynamic equilibrium [146].

MC has the advantage of probabilistic investigation of the equilibrium behavior of
systems as a function of temperature (Metropolis Monte Carlo) and advances the state
of reactive systems through time (Kinetic Monte Carlo) [147]. The Metropolis MC,
kinetic Monte Carlo (kMC), and quantum Monte Carlo are used in many physical and
chemical applications based on the concept of Monte Carlo. Metropolis MC is simple
and mostly used to study the interaction between inhibitor molecules and surface of
metals in corrosion inhibition.

3.2.2.1 Interaction and binding energies

The interaction energy is defined as the required energy for one mole of an
inhibitor molecule to be adsorbed on a metal surface [148]. For a simulated system in
a vacuum, it can be determined using the following equation [149, 150]:

Einter ¼ ETotal ðESurface þ Einh Þ (12)

In the presence of a solvent:

Einter ¼ ETotal ðESurfaceþsolvent þ Einh Þ (13)

where ETotal, ESurface, ESurface + solution, and Einh denote the total energy of the
simulated system, surface without solution, surface with solution, and inhibitor mol-
ecule alone, respectively.
The binding energy is defined as the negative values of the interaction energy. A
large binding energy implies that the inhibitor molecule can be strongly adsorbed over
a metal surface [151, 152].

Ebinding ¼ Einter (14)

A representative case where interaction and binding energies are used to

discuss the adsorption behavior of corrosion inhibitors has been performed by
Lgaz et al. [153].

7
Introduction to Corrosion - Basics and Advances

4. Aliphatic compounds as an organic corrosion inhibitor

Jia-jun Fu et al. carried out experimental, MD simulations and DFT calculations to

investigate the corrosion inhibition properties of four amino acid compounds namely
L-cysteine, L-histidine, L-tryptophan, and L-serine amino acid for mild steel in
hydrochloric acid solution [154]. The optimization of the amino acid compounds has
been performed using B3LYP Density Functional Theory (DFT) with 6-311G (d,p)
basis set with the Gaussian 03 W program. This basis set will provide EHOMO, ELUMO,
ΔE, and μ. The Fukui function calculations were performed with DMol3 version 4.3
available in Material Studio software (Accelrys, San Diego, CA), using a PBE (Perdew,
Burke, and Enzerhof) functional and a double-numeric quality basis set with polari-
zation functions (DND). Dmol3 uses a Mulliken population analysis.
The optimized structures of the four amino acid compounds were shown in
Figure 1. Additionally, the orbital density distributions of EHOMO and ELUMO for
amino acid compounds were shown in Figure 2. From this DFT calculation of these
four amino acids, the EHOMO, ΔE and ΔN provide that the order of the inhibition
efficiency of these inhibitors follows the sequence: L-Try>L-His>L-Cys > L-Ser.
Mohammed et al. [155] carried out a study of the inhibition of iron corrosion in
HCl solutions by three amino acids, namely alanine (Ala), cysteine (Cys), and
S-methyl cysteine (S-MCys). The effectiveness of amino acids, alanine (Ala), cysteine
(Cys), and S-methyl cysteine (S-MCys) as safe corrosion inhibitors for iron in aerated
stagnant 1.0 M HCl solutions have been evaluated by Tafel polarization and

Figure 1.
Optimized structures of four amino acid compounds.

Figure 2.
The frontier molecular orbital distribution of four amino acids compounds.

8
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impedance measurements. They have also performed molecular dynamics (MD) and
density functional theory (DFT) for their inhibition efficiency. The electronic density
distribution of HOMO (the highest occupied molecular orbital) and LUMO (the
lowest unoccupied molecular orbital) for the studied amino acids were shown in
Figure 3. From these studies, Cys has the lowest EHOMO and the highest ELUMO then
S-MCys and Ala. The experimental data and computational study has been in agree-
ment that Cys has a higher inhibition efficiency than alanine (Ala) and S-methyl
cysteine (S-MCys).
Obot et al. studied the mechanism of 2-mercaptobenzimidazole adsorption on Fe
(110), Cu (111), and Al (111) surfaces by applying DFT and molecular dynamics
simulations [156]. The DFT study was performed using B3LYP, 6-31G (d,p) basis set
in the gas phase. The inhibition was performed by MD simulations, optimization using
the COMPASS force field under the NVT ensemble and PBC at a simulation time of
50 ps. The mechanism of corrosion inhibition of 2-mercaptobenzimidazole (2-MBI)
on Fe, Cu, and Al surfaces Density functional theory (DFT) and molecular dynamics
(MD) simulations.
Canul and Rosado studied the Inhibition Effect of Sodium Glutarate toward Car-
bon Steel Corrosion in Neutral Aqueous Solutions [157]. They investigated the Inhibi-
tion Effect of Sodium Glutarate in a near-neutral 0.02 M NaCl solution at ambient
temperature for a range of concentrations (1–100 mM) by potentiodynamic polariza-
tion and electrochemical impedance spectroscopy (EIS) measurements. Sodium
glutarate showed a poor inhibitive action for corrosion of carbon steel in a 0.02 M
NaCl solution when used in concentrations of 1 mM and 5 mM. However, open circuit
potential and polarization curve measurements give evidence that full chemical pas-
sivation is accomplished for concentrations of 32 mM or higher; a significant
improvement in protective is achieved. Investigation of the effect of temperature
showed that increasing the temperature from 22 to 55°C decreases the inhibition
efficiency from 96 to 89%, indicating good stability of the protective film in this
temperature range.
Ambat and co-workers reported electrochemical and molecular modeling studies
of CO2 corrosion inhibition characteristics of alkanolamine molecules (ethanolamine,
diethanolamine, and triethanolamine) for the protection of 1Cr steel [158]. The DFT

Figure 3.
Structure of Ala, S-Myc, and Cys.

9
Introduction to Corrosion - Basics and Advances

calculations were performed with the Quantum Espresso package on a Fe (110)

surface and a FeCO3 (104) surface. The experimental results and molecular modeling
calculations using DFT found that the inhibitor efficiency for the ethanolamine on Fe
(110), FeCO3(104), and Fe3C(001) was the highest.
Obot and co-workers performed density functional theory and molecular dynam-
ics simulation for study the corrosion inhibition for three amine derivatives, namely,
N1-(2-aminoethyl)ethane-1,2-diamine (DETA), N1-(2-(2-aminoethylamino)ethyl)
ethane-1,2-diamine (TETA) and N1-(2-(2-(2-(2-aminoethylamino)ethylamino)
ethylamino)ethyl)ethane-1,2-diamine (PEHA) on the steel surface [159]. They have
calculated EHOMO, ELUMO, energy gap (ΔE), electron affinity (A), electronegativity
(χ), global hardness (η), softness (σ), and the fraction of electron transferred (ΔN)
from the inhibitor molecule to the metal surface. The quantum chemical parameters
EHOMO, ELUMO, ΔE, hardness (η), softness (σ), and fraction of electron transferred
(ΔN) are in good agreement with the experimental findings. The nucleophilic and
electrophilic characteristic of inhibitor molecules were analyzed from Fukui indices.
MD simulation performed by COMPASS force field. The interaction energies at 298 K
temperature are 355.30, 455.93, and 784.74 kJ/mol for DETA, TETA, and PEHA,
respectively, on the Fe (1 1 0) surface. PEHA has maximum interaction energy value
and possesses better inhibition effectiveness than DETA and TETA. The corrosion
inhibition property increases from DETA to PEHA. The binding energy values of
inhibitor molecules are in the order PEHA > TETA > DETA which also supports the
experimentally obtained results.
Bingul and co-workers studied the inhibition effects of methionine and tyrosine on
the corrosion of Iron in HCl Solution by electrochemical and quantum-chemical
method [160]. The quantum chemistry calculation for inhibition of corrosion has been
performed with the 6-311G(d,p) basis set for methionine and tyrosine. The quantum
chemical calculations were performed for methionine and tyrosine, as well as, for
their protonated structures. The inhibition effect of methionine ion on Fe in HCl
solution is better than that of tyrosine and is in agreement with experimental and
theoretical data.
Kumari and Kumar have reported experimental and theoretical investigations of
3,3 -diamino dipropyl amine: highly efficient corrosion inhibitor for carbon steel in
0

2 N HCl at normal and elevated temperatures [161]. The theoretical study were
performed by B3LYP using 6-31G(d) basis set and with the help of Gaussian 09, 6
Wallingford CT, the USA software. The adsorption of DADPA on carbon steel has
been found from the data on global hardness, electronegativity, softness, chemical
potential, ionization potential, maximum charge transfer, electron transfer, electro-
philicity, nucleophilicity, electron releasing and accepting tendency, work function,
back donation energy, proton affinity, metal inhibitor interaction, and binding ener-
gies. The strong adsorption of the inhibitor molecule was further supported by the
suitable linear molecular configuration of DADPA, the high value of electronegativity,
global softness parameter, and high negative value of interaction parameter.
Wang et al. studied experimental and theoretical investigation on corrosion inhibi-
tion of AA5052 aluminum alloy by L-cysteine in alkaline solution [162]. AA5052 alumi-
num alloy contains Mg, Mn, and Zn. The inhibition efficiencies of L-cysteine in 4 M
NaOH solution were studied by polarization curves, electrochemical impedance spec-
troscopy, and quantum chemical calculation. The DFT calculations were performed
using the Dmol3 package with numerical atomic orbital basis sets on Al (111) surface,
double-numerical plus polarization (DNP) basis sets were used in the expansion of the
Kohn-Sham orbitals and the orbital confining cut-off was set as 4.8 Å.
10
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The adsorption of L-cysteine on an aluminum surface followed the Langmuir

adsorption isotherm and the polarization curves showed that the L-cysteine acts as a
cathodic inhibitor to inhibit the cathodic reaction.
The adsorption energy was calculated on the surface of Al(1 1 1) and the L-cysteine
molecules found negative values. The adsorption energy decreases in the order, (e) <
(a) < (d) < (c) < (b) indicates that inhibitor molecules adsorbs on the surface of
aluminum instead of water molecules and the adsorption is mainly based on the
reactive groups Figure 4. The interaction between inhibitor molecules and Al surface
was further understood by calculations of charge density Figure 5.
Marcus et al. reported corrosion inhibition of locally de-passivated surfaces by
DFT study of 2-mercaptobenzothiazole on copper [163]. They have studied the
adsorption of the organic inhibitor 2-mercaptobenzothiazole (MBT) on the incom-
pletely passivated or locally depassivated copper surface based on quantum chemical
DFT calculations. They investigated quantum chemical DFT calculations on the
adsorption of MBT in thione or thiolate forms on a model of the copper surface
incompletely covered by a surface oxide film, Cu(111) surface covered by an ultrathin
Cu2O oxide film (Cu(111)∣∣Cu2O(111)). The calculation of DFT has been performed
by periodic plane-wave basis set implemented in Vienna Ab initio Simulation Package
(VASP) [70–73] with projector-augmented wave potentials using a 450 eV plane wave
cutoff [74, 75]. Electron exchange and correlation terms were treated within the
generalized gradient approximation (GGA) of Perdew–Burke–Ernzehof (PBE) func-
tional [76, 77]. They used a Methfessel–Paxton smearing [78] with smearing value of
0.1 eV. They started from Cu (111)∣∣Cu2O (111) model followed by the construction of
the hole in the oxide consists in removing certain copper and oxygen atoms from the
surface and interface oxide layers. The hole in the oxide has been generated by
removing eight atoms of copper and two atoms of oxygen, which correspond to four
copper and one oxygen atom in each oxide layer. This study suggests that the partially
oxidized copper surface blocks the initiation of pitting corrosion by strong interaction
with the MBT molecule.
Allah and Moustafa studied quantum chemical calculations for amino pyrazole
derivatives as inhibitors of corrosion of zinc, copper, and α-brass in an aqueous acid
chloride solution [164]. They have performed the quantum mechanical calculations
using the Dewar LCAO-SCF MO semi-empirical method, MNDO (modified neglect of
differential overlap). The inhibition efficiency of the amino pyrazole derivatives
depends upon the position of the substituent group with respect to the pyrazole ring,
that is, the para, meta, or ortho positions of the arylazo group.

Figure 4.
Optimized structure and adsorption energy modes of L-cysteine molecules on Al (1 1 1).

11
Introduction to Corrosion - Basics and Advances

Figure 5.
Charge densities difference of different adsorption modes of L-cysteine molecules on Al (1 1 1).

Zhang et al. reported QSAR study on N-containing corrosion inhibitors: Quantum

chemical approach assisted by the topological index [165]. They have studied the
inhibition efficiency used DFTB3LYP/6-31G* level using GAUSSIAN 98 program
package to carried out Ehomo, Elumo, energy gap, charge distribution, Dipole,
topological index which refers to the steric hindrance of molecules.
Khadom has studied quantum chemical calculations of some amines corrosion
inhibitors/copper alloy interaction in hydrochloric acid [166]. The quantum chemical
calculations have been performed by Argus Lab 4.0.1 package, estimation by PM3 and
AM1 method. The structural parameters, such as the frontier molecular orbital (MO),
HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular
orbital), dipole moment (μ), and ΔN were calculated. The inhibition efficiency calcu-
lation performed by AM1 and PM3 are in agreement with the experimental results.
Liang and Gao reported electrochemical and DFT studies of β-amino-alcohols
(1-diethylamino-propan-2-ol (EAP) and 1,3-bis-diethylamino-propan-2-ol (DEAP))
as corrosion inhibitors for brass [167]. The DFT calculation was carried out with the
Gaussian 98 program, B3LYP, and the 6-311G** orbital basis sets. The interactions of
the inhibitor molecules with the metal surface were studied by the frontier orbital
energy such as EHOMO, ELUMO, and energy difference (ΔE) and dipole moment (μ).
The EHOMO of DEAP ( 0.205 a.u.) and EAP ( 0.222 a.u.) and ΔE for EAP and DEAP
are 0.258 and 0.242 a.u., respectively. The dipole moment (μ) for DEAP and EAP
are 2.32 and EAP 2.95, respectively. The theoretical calculations carried out for EAP
12
Organic Corrosion Inhibitors
DOI: http://dx.doi.org/10.5772/intechopen.109523

and DEAP found that the inhibition efficiency of DEAP is higher than that of EAP
which was in agreement with e experimental results potentiodynamic curves and
electrochemical impedance spectroscopy (EIS).
Elhenawy and co-workers studied the understanding the adsorption performance
of two glycine derivatives (bicine (N,N-bis(2-hydroxyethyl)glycine) and tricine
(N-(tri(hydroxymethyl)methyl) glycine) as novel and environmentally safe
anti-corrosion agents for copper in chloride solutions: experimental, DFT, and MC
studies [168]. The quantum chemical indices (QCIs) for bicine, tricine, and
glycine were performed using the density functional theory (DFT) with DMol3
module in Materials Studio software (Accelrys Inc.), the generalized gradient
approximation (GGA) of the BOP function was used through the double-numeric
basis set (DNP 3.5).
The Monte Carlo (MC) simulations studies were performed on Cu (111) surface,
COMPASS force field was done for minimum energy calculation. The energies were
calculated from the geometry optimized structure (with the energy minima), Mulli-
ken charges were computed at the GGA/DNP 4.4 level for the atoms in bicine, tricine,
and glycine molecules. Tricine was found higher inhibition efficiency than bicine or
glycine as tricine DE values (2.9194, 3.0000, and 0.5920) and lower than those of
bicine (3.9193, 3.5117, and 1.0343) and glycine (4.6342, 4.1916, and 1.1731) in the gas,
solvated, and protonated molecules, respectively. Also, the ΔN values found from
theoretical data are the order tricine > bicine > glycine. The adsorption energy against
the Cu (111) surface for tricine was found more than that for bicine from Monte Carlo
(MC) simulations. The experimental results were in agreement with computational
indicating higher efficiency for tricine over that for bicine.

5. Heterocyclic compounds as organic corrosion inhibitor

Heterocyclic compounds containing N, S, O, and P atoms, as well as compounds

containing π-bonds and/or polar group that will provide protection of metals or alloys
from corrosion. The heterocyclic compounds such as azoles, indoles, and aromatic
rings can be used to provide corrosion protection.
The benzo imidazole [169] derivative, pyridine thiazole [170] compound, imidaz-
ole derivatives [171], phenanthroimidazole derivatives [172], and bis-benzothiazoles
derivatives [173] can be used as corrosion inhibitor potency for mild steel and others.
Pyridine, Indoles, [174–177], and Quinoline [44, 178–181] have shown sufficient
potency for inhibition of iron, aluminum, carbon steel, N80 steel, mild steel, and zinc
in different acidic media.

6. Conclusions

In this chapter, we discussed the theoretical and molecular modeling of organic

compounds as corrosion inhibitors. The inhibition behavior of organic compounds
was analyzed by density functional theory (DFT), Molecular dynamic simulation
(MD), Monte Carlo (MC) simulations, quantitative structure-activity relationship
(QSAR) modeling, etc. The computational chemistry studies of organic compounds as
corrosion inhibitor save time and money. This approach is environmental friendly as
there is no need for synthesis of organic compounds.
13
Introduction to Corrosion - Basics and Advances

Author details

Bharat Chandra Sahu

Department of Chemistry, Vishwavidyalaya Engineering College, Ambikapur,
A Constituent College of CSVTU, Bhilai, Chhattisgarh, India

*Address all correspondence to: bharatsahuiitb@gmail.com

© 2023 The Author(s). Licensee IntechOpen. This chapter is distributed under the terms of
the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0),
which permits unrestricted use, distribution, and reproduction in any medium, provided
the original work is properly cited.
14
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DOI: http://dx.doi.org/10.5772/intechopen.109523

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