Computational Investigation of Aditoprim and Brodimoprim as Green Corrosion Inhibitors: Integrating DFT, Topological Analyses, and Monte Carlo Simulations

Abstract
Abstract—Corrosion, the oxidative degradation of metals in aggressive environments, poses significant economic\r\nand environmental challenges. This study comprehensively evaluates the structural, electronic, and\r\nadsorption properties of Aditoprim (ADP) and Brodimoprim (BDP) as green corrosion inhibitors using density\r\nfunctional theory DFT and B3LYP/6–311++G(2d,p) level of theory, topological analyses, and Monte\r\nCarlo (MC) simulations in dry and acid environment comprising 100 water molecules, 4 hydronium ions\r\n(H3O+), and 4 chloride ions (Cl–1). A 25 Å vacuum layer was applied along the *c*-axis to mitigate periodic\r\ninteractions on the Fe(110) surface. Fukui function and Mulliken charge analyses identify nucleophilic/electrophilic\r\nsites, while MEP maps highlight reactive regions. Results reveal efficient electron charge transfer\r\nfrom inhibitor to metal, with ADP exhibiting superior adsorption energy and electron-donating ability,\r\nattributed to its dimethylamino moiety. The lower HOMO–LUMO energy gap of ADP (4.636 eV) compared\r\nto BDP (5.138 eV) correlates with higher reactivity and inhibition potential. These computational insights\r\nsupport the design of effective green corrosion inhibitors.

Author
Rebaz Anwar Omer

DOI
https://doi.org/10.1134/S0012501625600731

ISSN
1608-3121

Publish Date: 1-Apr-2026