Corrosion has become a significant global issue due to its substantial impact, leading to factory shutdowns,
loss of critical revenues, product spoilage, reduced efficiency, costly repairs, and overly expensive designs.
Additionally, corrosion poses safety risks and hinders technological advancement. To minimize corrosion,
materials known as corrosion inhibitors have been employed. Although many commercial chemical
inhibitors are used in the form of organic molecules, there is still a lack of comprehensive understanding
regarding the inhibitory properties of these molecules and their adsorption on metal surfaces. Furthermore,
the relationship between corrosion inhibition properties and the adsorption of inhibitor molecules onto
metal surfaces requires further investigation. Studying the adsorption properties aids in understanding the
mechanisms by which inhibitors adsorb onto steel surfaces and their inhibitory behavior. Consequently,
there is a need to explore the corrosion inhibition properties of "green" environmentally friendly inhibitors
that offer alternative solutions for preventing corrosion while mitigating the toxicity associated with
existing commercial inhibitors. Testing the corrosion inhibition properties of these inhibitors and
identifying the underlying mechanisms is the first step toward their application in various industries,
especially in the oil and gas sector. The overall objective of this dissertation is to investigate the corrosion
inhibition properties and underlying adsorption mechanisms of selected inhibitor molecules on the Fe(110)
surface. The first part of this research focuses on the role of certain functional groups and aromatic rings
present in six studied inhibitor molecules in vacuum and HCl environments. The second part addresses the
corrosion inhibition properties and adsorption mechanisms of some molecules found in the extract of the
Spand plant as a green environmentally friendly inhibitor. The third part examines the adsorptio
