Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28743-28761 ◽  
Author(s):  
Lutendo C. Murulana ◽  
Mwadham M. Kabanda ◽  
Eno E. Ebenso
Keyword(s):  
Density Functional Theory ◽  
Weight Loss ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Inhibition Studies ◽  
Experimental And Theoretical Studies

Corrosion inhibition studies of mild steel in aqueous HCl by some sulphonamides have been investigated using weight loss, potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS) and Density Functional Theory (DFT).

scholarly journals Anion-Binding-Induced Electrochemical Signal Transduction in Ferrocenylimidazolium: Combined Electrochemical Experimental and Theoretical Investigation

Molecules ◽  
2019 ◽  
Vol 24 (2) ◽  
pp. 238 ◽  
Author(s):  
Tan-Qing Weng ◽  
Yi-Fan Huang ◽  
Lou-Sha Xue ◽  
Jie Cheng ◽  
Shan Jin ◽  
...  
Keyword(s):  
Signal Transduction ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Anion Binding ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Electrochemical Signal ◽  
Experimental And Theoretical Studies

Five ferrocene alkymethylimidazolium cations 1a–1d and 2 with different alkyl spacer lengths were reinvestigated using voltammetry and density functional theory (DFT) calculations. The voltammetric responses of ligand 2 toward various anions are described in detail. An interesting and unprecedented finding from both experimental and theoretical studies is that coupled electron and intramolecular anion (F−) transfer may be present in these molecules. In addition, it was also observed that, in these studied molecules, the electrostatic attraction interaction toward F− would effectively vanish beyond 1 nm, which was previously reported only for cations.

Experimental and theoretical studies of plasma resonance and the electronic structure of binary skutterudites

2005 ◽  
Vol 886 ◽  
Author(s):  
Øystein Prytz ◽  
Ole M. Løvvik ◽  
Johan Taftø
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Density Functional ◽  
Drude Model ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Potential Applications ◽  
Electron Energy Loss ◽  
Experimental And Theoretical Studies

ABSTRACTWe determine the plasmon energies of the skutterudites CoP3, CoAs3 and CoSb3 by electron energy loss spectroscopy, and compare with calculated values from the Drude model and density functional theory (DFT). For these compounds, whose doped versions have potential applications as thermoelectric materials, there is a relatively large discrepancy between experiment and theory based on the Drude model as well as the DFT-calculations. We also study the transitions from occupied to unoccupied states near the Fermi-level that show up at energies lower than the plasmon energies. The features observed are in general agreement with the DFT-calculations.

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