Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors

Authors : Koray Sayin, Duran Karakaş

Pages : 20-31

View : 18 | Download : 7

Publication Date : 2017-04-30

Article Type : Research

Abstract :Some electronic structure descriptors are calculated by using HF and MP2 which are ab-initio methods and B3LYP method with SDD, SDDALL, CEP-4G, CEP-31G, CEP-121G and QZVP basis sets in vacuo and water for CO 3 2- , HCO 3 - , H 2 CO 3 , SO 4 2- , HSO 4 - , H 2 SO 4 , PO 4 3- , HPO 4 2- , H 2 PO 4 - and H 3 PO 4 which are used as inorganic corrosion inhibitors. In a summary, MP2/SDDALL level in water is found as the best level. The active sites of these inhibitors are determined by natural bond orbital (NBO) charge analyses, molecular orbital character analysis, proton affinity of mentioned inhibitors and Fukui functions. According to the fraction of electrons transferred, the inhibition efficiency ranking is found as CO 3 2- > PO 4 3- > HPO 4 2- > HCO 3 - > SO 4 2- > H 2 PO 4 - > H 2 CO 3 > HSO 4 - > H 3 PO 4 > H 2 SO 4 in MP2/SDDALL level in water.
Keywords : Inorganic Compounds, Ab initio and DFT calculations, Computational Techniques, Corrosion Inhibitors.