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

Authors : Koray SAYIN, Duran KARAKAŞ

Pages : 20-31

View : 19 | Download : 14

Publication Date : 2017-04-30

Article Type : Research Paper

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 insert ignore into journalissuearticles values(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