Corrosion of metal/steel is a major concern in terms
of safety,
durability, cost, and environment. We have studied a cost-effective,
nontoxic, and environmentally friendly pyromellitic diimide (PMDI)
compound as a corrosion inhibitor for galvanized steel through density
functional theory. An atomic-scale engineering through the functionalization
of PMDI is performed to showcase the enhancement in corrosion inhibition
and strengthen the interaction between functionalized PMDI (F-PMDI)
and zinc oxide (naturally existing on galvanized steel). PMDI is functionalized
with methyl/diamine groups (inh1 (R = −CH
3
, R′
= −CH
3
), inh2 (R = −CH
3
, R′
= −CH
2
CH
2
NH
2
), and inh3 (R
= −C
6
H
3
(NH
2
)
2
,
R′ = −CH
2
CH
2
NH
2
). The
corrosion inhibition parameters (e.g., orbital energies, electronegativity,
dipole moment, global hardness, and electron transfer) indicate the
superior corrosion inhibition performance of inh3 (inh3 > inh2
> inh1).
Inh3 (∼182.38 kJ/mol) strongly interacts with ZnO(101̅0)
compared to inh2 (∼122.56 kJ/mol) and inh1 (∼119.66
kJ/mol). The superior performance of inh3 has been probed through
charge density and density of states. Larger available states of N
and H (of inh3) interact strongly with Zn and O
surf
(of
the surface), respectively, creating N–Zn and H–O
surf
bonds. Interestingly, these bonds only appear in inh3.
The charge accumulation on O
surf
, and depletion on H(s),
further strengthens the bonding between inh3 and ZnO(101̅0).
The microscopic understanding obtained in this study will be useful
to develop low-cost and efficient corrosion inhibitors for galvanized
steel.