Mollaamin F., Shahriari S., Monajjemi M., Khalaj Z.Mollaamin, F, Shahriari, S, Monajjemi, M, Khalaj, Z2023-05-092023-05-092022-01-012022.01.011040-7278https://hdl.handle.net/20.500.12597/11915The adsorption analysis of some organic inhibitors consisting of Pyridine, 2-Methylpyridine, 3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine onto aluminum (111) metal surface based on optimized coordination of binding on the Al (111) metal surface has been accomplished. In this research, the ONIOM approach has been performed with a three-layered level of high level of DFT method using 6–31 + G* and LANL2DZ basis sets by the physico-chemical software of Gaussian 09, a medium semi-active part that includes important electronic contributions, and a low level part that has been handled using MM2 force field approaches. The physico-chemical properties of adsorption -surface complexes are one of the principal parameters for determining and choosing the adsorption. The characteristic of the metal (111)-lattice in solutions of hydrochloric acid and nitric acid by some heterocyclic compounds including Pyridine, 2-Methylpyridine, 3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine has been estimated through NMR and IR results. Nitrogen atom in pyridine cycle with the most influence on the NMR shielding of isotropic and anisotropic tensors has leaded us toward the active site for adsorption onto Al (111) surface. Moreover, the IR spectrum for each of these heterocyclic compounds consisting of Pyridine, 2-Methylpyridine, 3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine has been indicted in the frequency range between 500 cm−1 and 3250 cm−1 by the strongest peaks about 550 cm−1, 1500 cm−1, and 3250 cm−1. In this work, the co-adsorption of Cl− / NO3− anions with H+ads cation onto aluminum-surface through the optimized adsorption energy for these compounds on a top site of metal (111) has been accomplished. Our calculations have illustrated that the adsorption stability energy of pyridine and its derivatives depends on the structure, the adsorption site and the acidic media.falseDFT | Freundlich adsorption | IR | Langmuir adsorption | Metal (111) surface | NMRArticle10.1007/s10876-022-02335-110.1007/s10876-022-02335-12-s2.0-85147186269WOS:0008328184000011572-8862