A computational study of two hexitol borates as corrosion inhibitors for steel

• G. Gece¹ and S. Bilgiç²

¹ Department of Chemistry, Bursa Technical University, Bursa, Turkey
² Department of Chemistry, Ankara University, Ankara, Turkey

Abstract: Herein we investigated computationally the inhibition characteristics of sodium sorbitol borate and sodium mannitol borate on steel corrosion in aqueous media using density functional theory (DFT). To further our understanding of the role of energetic parameters on inhibition by these compounds, quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔE) have been calculated at the B3LYP/6-311++G(d,p) basis set. The results of theoretical calculations confirm the experimental findings on the superiority of sodium sorbitol borate to protect the corrosion of steel in aqueous media compared to sodium mannitol borate.

Keywords: corrosion, inhibitor, steel, sodium sorbitol borate, sodium mannitol borate, density functional theory

Int. J. Corros. Scale Inhib., 2017, 6, no. 4, 476-484 PDF (1 544 K)
doi: 10.17675/2305-6894-2017-6-4-7

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