Molecular and periodic DFT calculations of the corrosion protection of Fe(110) by individual components of Aerva lanata flower as a green corrosion inhibitor

A wide range of natural products, including flower extracts, are used as anticorrosive materials. Rather than using the entire product, it is better to use the isolated phytochemical active component of the flower as an anti-corrosive. Thus, identifying the anticorrosion component or components will facilitate its experimental synthesis and application. In the present investigation, a comprehensive investigation of three phytochemicals present in Aerva lanata flower, namely 3- (3-Hydroxy-3-methyl-4-penten-1-yl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol (HMN), Cate-chol (CTOL), and Catechin (CTIN) was characterized using molecular and periodic DFT calcula-tions with DMol3 (as implemented in materials studio), and VASP simulations, respectively, to determine inhibition potentials for corrosion, chemical reactivities, and adsorption behavioural characteristics. Descriptors of local and global reactivity were used to characterize isolated forms. In addition, the adsorption on Fe(1 10) has been studied. Based on the most stable adsorption con-figurations, the three phytochemicals adsorbed parallel to all surfaces in the obtained adsorption configurations and mix type of adsorption (chemisorption + physisorption) is the primary interac-tion between the adsorbate and the surfaces. Calculated parameters supported the superiority of HMN and CTIN over other phytochemical, especially CTIN inhibitors, in addition, the rationale for their efficacies was explained.(c) 2022 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).