Evaluation of Thymus vulgaris plant extract as an eco-friendly corrosion inhibitor for stainless steel 304 in acidic solution by means of electrochemical impedance spectroscopy, electrochemical noise analysis and density functional theory

2017 ◽  
Vol 490 ◽  
pp. 444-451 ◽  
Author(s):  
A. Ehsani ◽  
M.G. Mahjani ◽  
M. Hosseini ◽  
R. Safari ◽  
R. Moshrefi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Stainless Steel ◽  
Density Functional ◽  
Acidic Solution ◽  
Electrochemical Noise ◽  
Electrochemical Impedance ◽  
Noise Analysis ◽  
Thymus Vulgaris ◽  
Functional Theory ◽  
Stainless Steel 304

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).

Experimental and theoretical investigation of lithium-ion conductivity in Li2LaNbTiO7

2019 ◽  
Vol 48 (46) ◽  
pp. 17281-17290 ◽  
Author(s):  
Selorm Joy Fanah ◽  
Ming Yu ◽  
Farshid Ramezanipour
Keyword(s):  
Density Functional Theory ◽  
Electrochemical Impedance Spectroscopy ◽  
Impedance Spectroscopy ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Lithium Ion ◽  
Ion Conductivity ◽  
Functional Theory ◽  
Li Ion ◽  
Lithium Ion Conductivity

Li-ion conductivity in Li2LaNbTiO7 and its Li-deficient analogue has been investigated. Neutron diffraction, electrochemical impedance spectroscopy, and density functional theory have been utilized to study these Ruddlesden-Popper oxides.

Acid-base properties and keto-enol equilibrium of a 5-substituted derivative of 1,3-diethyl-2-thiobarbituric acid

2016 ◽  
Vol 22 (2) ◽  
pp. 111-116 ◽  
Author(s):  
Maxim Alexandrovich Lutoshkin ◽  
Nicolay Nicolaevich Golovnev
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Acidic Solution ◽  
Thiobarbituric Acid ◽  
Ab Initio Methods ◽  
Acid Base ◽  
Functional Theory ◽  
Spectrophotometric Data ◽  
Base Properties

AbstractThis article deals with spectrophotometric and ab initio studies of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4Hpyrano[2,3-d]pyrimidin-4-one (HDEAC). Acid-base properties for I = 0.25 and in a strongly acidic solution of HCl (I → 0) were investigated. The obtained value of pKa (5.79±0.02) and -pKH (1.68±0.03) show that this compound is a weaker acid than thiobarbituric acid. For interpretation of the spectrophotometric data the ab initio methods with density functional theory at level PBE0/cc-pVDZ/SMD were used. The most energetically favorable structures for neutral and cationic forms of HDEAC were proposed.

Electrochemical Noise Analysis of Type 316L Stainless Steel in a LiBr + Ethylene Glycol + H2O Solution

CORROSION ◽  
2011 ◽  
Vol 67 (10) ◽  
pp. 105004-105004-8 ◽  
Author(s):  
E. Sarmiento ◽  
J. Uruchurtu ◽  
J.G. González-Rodriguez ◽  
C. Menchaca ◽  
O. Sarmiento
Keyword(s):  
Time Series ◽  
Stainless Steel ◽  
Fractal Dimension ◽  
Ethylene Glycol ◽  
Electrochemical Noise ◽  
Electrochemical Impedance ◽  
Noise Analysis ◽  
Surface Condition ◽  
Range Analysis ◽  
Type 316L

Abstract The corrosion behavior of Type 316L (UNS S31603) stainless steel in a lithium bromide (LiBr) + ethylene glycol (C2H6O2) + H2O solution at different temperatures was evaluated using electrochemical noise and electrochemical impedance spectroscopy. The evaluation was performed from the fractal dimension of the electrochemical noise time series obtained using the so-called Rescale Range Analysis (R/S) proposed by Hurst. The fractal dimensions were calculated from the time series obtained for the different condition signals. Also, the surface fractal dimension from the depression angle of the Nyquist plot was obtained, and both dimensions were correlated. The fractal analysis of electrochemical noise helps to evaluate the surface condition and electrochemical performance under the corrosion conditions tested.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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