Adsorptive properties of 4-Hexyl-tertrahydro-thiopyran-1,1-diode on Al(110) and Fe(111) surface using DFT method

Fater Iorhuna; Abdullahi Muhammad Ayuba; Safiyya Abubakar Minjibir; Thomas Aondofa Nyijime; Nura Ishaq

doi:10.57056/ajet.v8i2.138

Authors

Fater Iorhuna Bayero University, Department of Pure and Industrial Chemistry, Kano, 700241, Nigeria
Abdullahi Muhammad Ayuba Bayero University, Department of Pure and Industrial Chemistry, Kano, 700241, Nigeria
Safiyya Abubakar Minjibir Bayero University, Department of Pure and Industrial Chemistry, Kano, 700241, Nigeria
Thomas Aondofa Nyijime Department of Chemistry, College of Science, Joseph Sarwuan Tarka University, Makurdi, Nigeria
Nura Ishaq Bayero University, Department of Pure and Industrial Chemistry, Kano, 700241, Nigeria

DOI:

https://doi.org/10.57056/ajet.v8i2.138

Keywords:

DFT, Corrosion Inhibition, Al (110) surface, Fe(111) surface, Chemisorption, B3LYP, 4-Hexyl-Tertrahydro-Thiopyran-1,1-Diode

Abstract

Aluminum and iron are highly significant industrial commodities that are used to make anything from tools and concrete construction to roofing sheets and other roofing-related products. Even though they generate a protective oxygen barrier that prevents corrosion, they are nevertheless susceptible to corrosion in extreme conditions. In order to achieve the stable shape of the molecule HTTD, a theoretical investigation on the corrosion inhibition of metals like Aluminum and iron was conducted utilizing local density function B3LYP under limited spin polarization DNP foundation. The values of local/global reactivity parameters, including the (ω+) electroaccepting power and (ω-) electrodonating power between the inhibitor molecule and the metal surfaces, were demonstrated. These parameters included EHOMO, ELUMO, energy gap (∆Eg), electronegativity (χ), global hardness (η), global electrophilicity index (ω), and fraction of electron transfer (∆N). Physisorption mode was defined as the mode of interaction of HTTD on Aluminium and Chemical Adsorption on Iron surface based on the simulation modeling output. The outcome of Fukui functions revealed that the focus point for the selectivity of electron donation and acceptance between the metal and the moiety is a hetero-atom present in the molecule such as oxygen, sulfur and the methylene (-CH2-) functional group.

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