Analysis and correlation between electrochemical and theoretical findings for inhibiting carbon steel corrosion in acidic environments with two carboxamide derivatives
摘要
Two synthesized carboxamide derivatives were investigated in 1M HCl as corrosion inhibitors for carbon steel (CS): 1-benzyl-5-methyl-N-(o-tolyl)-1H-pyrazole-3-carboxamide (BPCP) and 1-benzyl-N-cyclohexyl-5-methyl-1H-pyrazole-3-carboxamide (BPCC). For a concentration of 300 ppm at room temperature 298K, the best inhibition efficiencies of BPCP and BPCC were found to be 88.2% and 84.5%, respectively. The EIS results correlated positively with parameters calculated by density functional theory, using different basis functions: Gaussian functions in Gaussian 09 software and numerical functions in Dmol3 software. In addition, calculations of the adsorption energy of each inhibitor on the CS surface, found by Monte Carlo method, confirm this correlation.