Publicação
Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
| Resumo: | N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine (PEED) was tested as a corrosion inhibitor for C-steel in a 1.0 M HCl solution, by using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The results showed that PEED is a very good inhibitor, as its inhibition efficiency reached 93.8 %, with a concentration of 1.0x10 -3 M, at 298 K. Tafel polarization study revealed that PEED acted as a mixed type inhibitor that obeyed Langmuir adsorption isotherm. The thermodynamic activation parameters for the corrosion reaction were calculated and discussed. Quantum chemical parameters and Fukui function were obtained by DMol-3/GGA/PW91/DNP+ level of theory, which was performed using Materials Studiov 8.0 software from Biovia-Accelrys. Monte Carlo simulation was implemented to search for the equilibrium configurations of the PEED/Fe(111) adsorption system, in a 1.0 M hydrochloric acid solution. |
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| Autores principais: | Hajjajia,Fadoua El |
| Outros Autores: | Belghiti,Mohammed E.; Drissi,Meriem; Fahim,Mohammed; Salim,Rajae; Hammouti,Belkheir; Taleb,Mustapha; Nahle,Ayβar |
| Assunto: | corrosion, inhibitor N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine Langmuir adsorption isotherm quantum chemical parameters Monte Carlo |
| Ano: | 2019 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Fundação para a Ciência e Tecnologia |
| Idioma: | inglês |
| Origem: | SciELO Portugal |
| Resumo: | N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine (PEED) was tested as a corrosion inhibitor for C-steel in a 1.0 M HCl solution, by using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The results showed that PEED is a very good inhibitor, as its inhibition efficiency reached 93.8 %, with a concentration of 1.0x10 -3 M, at 298 K. Tafel polarization study revealed that PEED acted as a mixed type inhibitor that obeyed Langmuir adsorption isotherm. The thermodynamic activation parameters for the corrosion reaction were calculated and discussed. Quantum chemical parameters and Fukui function were obtained by DMol-3/GGA/PW91/DNP+ level of theory, which was performed using Materials Studiov 8.0 software from Biovia-Accelrys. Monte Carlo simulation was implemented to search for the equilibrium configurations of the PEED/Fe(111) adsorption system, in a 1.0 M hydrochloric acid solution. |
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