Steel corrosion inhibition ability comparison of piperidin-1-ylmethanephosphonic acid and piperidin-1-ylmethanesulfonic acid: A study of quantum chemical calculation
Vol. 132 No. 1C (2023), Original Article
Vol. 132 No. 1C (2023)

Steel corrosion inhibition ability comparison of piperidin-1-ylmethanephosphonic acid and piperidin-1-ylmethanesulfonic acid: A study of quantum chemical calculation

Original Article
https://doi.org/10.26459/hueunijns.v132i1C.7092
Published 2023-09-30
Dinh Quy Huong*
Faculty of Chemistry, University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
PDF (Vietnamese)

Keywords

Corrosion inhibitor
quantum
density functional theory
molecular dynamics simulation
interaction energy Chất ức chế ăn mòn
lượng tử
lý thuyết phiếm hàm mật độ
mô phỏng động lực học phân tử
năng lượng tương tác

How to Cite

1.
Hương Đinh Q. Steel corrosion inhibition ability comparison of piperidin-1-ylmethanephosphonic acid and piperidin-1-ylmethanesulfonic acid: A study of quantum chemical calculation. hueuni-jns [Internet]. 2023Sep.30 [cited 2024Nov.14];132(1C):81-8. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/7092
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Abstract

Quantum chemical parameters related to the corrosion inhibition activity of PPA (Piperidin-1-ylmethanephosphonic acid) and PSA (Piperidin-1-ylmethanesulfonic acid) compounds, such as the highest occupied molecular obitan energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔEL-H), chemical hardness (η), softness (S), and the transferred electrons number between the inhibitor molecule and iron surface (ΔN), have been calculated at the theoretical level B3LYP/6-311++ G(d,p). The results show that PPA can inhibit iron corrosion better than PSA. In addition, molecular dynamics simulation has shown the adsorption configuration of the protonated inhibitor molecules on the Fe(110) surface. The binding energies of pPPA-N and pPSA-N on Fe(110) surface have values of -570.43 and 558.17 kJ/mol, respectively. This confirms the good Fe surface protection ability of PPA compared with PSA in an acidic medium.

https://doi.org/10.26459/hueunijns.v132i1C.7092
PDF (Vietnamese)

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