A computational study of two hexitol borates as corrosion inhibitors for steel
Yükleniyor...
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Vserossiiskaya Assotsiatsiya Korrozionistov
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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 (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), and energy gap (Delta E) 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.
Açıklama
Anahtar Kelimeler
corrosion, inhibitor, steel, sodium sorbitol borate, sodium mannitol borate, density functional theory
Kaynak
International Journal Of Corrosion And Scale Inhibition
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
6
Sayı
4
