“…Table 3 lists the associated quantum chemical parameters, including HOMO energy (E HOMO ), LUMO energy (E LUMO ), energy gap (E LUMO-HOMO ), absolute hardness (η), absolute electronegativity (χ), electron charge transfer, (ΔN) absolute softness (σ), and the adsorption energies. Interestingly, the obtain values fall within the range reported for some organic inhibitors [34,51].…”
Section: Computational Resultssupporting
confidence: 87%
“…This was achieved using the Materials Studio 4.0 software (BIOVIA Inc.) Electronic structure modeling was achieved in DMol 3 workspace, using a Mulliken population analysis, the DND basis set and the Perdew-Wang (PW) local correlation density functional [31,[49][50]. Details of the simulation are as described in [51]. Fig.…”
The corrosion protection of mild steel in 1 M HCl and 0.5 M H solutions by ethanol extract of Vernonia amygdalina (VA) was studied using a combination of experimental and computational methods. The obtained results revealed that VA reduced the corrosion of mild steel in both environments and inhibition efficiency increased with VA concentration but decreased with prolonged exposure. Electrochemical results showed that the extract functioned via mixed corrosion inhibiting mechanism by adsorption of some organic constituents of the extract on the metal/acid interface. Findings from infrared spectroscopy and electron microscopy all confirmed that VA retarded mild steel corrosion in both 1 M HCl and 0.5 M H 2 SO 4 through an adsorption process. The adsorption behavior of selected constituents of the extract was modeled using density functional theory computations.
“…Table 3 lists the associated quantum chemical parameters, including HOMO energy (E HOMO ), LUMO energy (E LUMO ), energy gap (E LUMO-HOMO ), absolute hardness (η), absolute electronegativity (χ), electron charge transfer, (ΔN) absolute softness (σ), and the adsorption energies. Interestingly, the obtain values fall within the range reported for some organic inhibitors [34,51].…”
Section: Computational Resultssupporting
confidence: 87%
“…This was achieved using the Materials Studio 4.0 software (BIOVIA Inc.) Electronic structure modeling was achieved in DMol 3 workspace, using a Mulliken population analysis, the DND basis set and the Perdew-Wang (PW) local correlation density functional [31,[49][50]. Details of the simulation are as described in [51]. Fig.…”
The corrosion protection of mild steel in 1 M HCl and 0.5 M H solutions by ethanol extract of Vernonia amygdalina (VA) was studied using a combination of experimental and computational methods. The obtained results revealed that VA reduced the corrosion of mild steel in both environments and inhibition efficiency increased with VA concentration but decreased with prolonged exposure. Electrochemical results showed that the extract functioned via mixed corrosion inhibiting mechanism by adsorption of some organic constituents of the extract on the metal/acid interface. Findings from infrared spectroscopy and electron microscopy all confirmed that VA retarded mild steel corrosion in both 1 M HCl and 0.5 M H 2 SO 4 through an adsorption process. The adsorption behavior of selected constituents of the extract was modeled using density functional theory computations.
“…Similar behaviour of steel in sulphuric acid has been reported (Keddam et al, 1981;Cang et al, 2013). It was observed that the diameter of the high frequency capacitive loop increased with increase in S+P concentration, indicating increased charge transfer resistance with increase in S+P concentration which was attributed to increased corrosion inhibition efficiency of S+P (Mejeha et al, 2012). Also, the Nyquist capacitive semi circles indicate that the corrosion process was mainly controlled by the charge transfer process (Rct) and double-layer capacitance Cdl 1 The low frequency inductive loop may be ascribed to either, the relaxation process resulting from the adsorption of intermediate species like H + , Cland other surface species exhibiting negative change with potential on the oxide film of the electrode surface (Bai and Conway, 1991;Lenderrink et al, 1993;Veloz and Gonzalez, 2002) or the re-dissolution of the passivated surface at low frequency (Sherif and Park, 2006;Lebrini.…”
The anti-corrosive properties of sulphadoxine + pyrimethamine (S+P) on the corrosion of pipeline steel in acidic environment were investigated using electrochemical techniques. The results obtained showed an excellent inhibition efficiency which increased with increase in inhibitor concentration. The corrosion inhibition efficiency increased up to 99.04 % at 0.01M S+P and decreased with rise in temperature down to 85.93 % at 333 K and 0.01 M S+P, suggesting a physiosorptive mechanism of adsorption. Also the adsorption data was fitted into Langmuir and Temkin adsorption isotherms, while the inhibitive action was shown to proceed by mixed inhibition mode.
“…Electronic parameters for the simulation include restricted spin polarization using DND basis set and Perdew-Wang(PW) local correlation density functional. Details of the computation methods are presented in [38,39]. Figure 10 represents the electronic properties of conessine, 10(a) represents the optimized structure 10(b) shows the highest occupied molecular orbital 10(c) represents the lowest unoccupied molecular orbital (LUMO) 10(d) is the total electron density 10(e) shows the center for electrophilic attack and 8(f) is the centre for nucleophilic attack.…”
Section: International Letters Of Chemistry Physics and Astronomy Vomentioning
ABSTRACT. The adsorption and corrosion inhibitive effect of the ethanol extract of Funtumia elastica (FE) leaves on mild steel corrosion in 0.5 M H 2 SO 4 was studied using gravimetric, potentiodynamic polarization and electrochemical impedance spectroscopic techniques. As well as Fourier transform infrared spectroscopy and computational methods. The gravimetric and electrochemical studies revealed that FE is an adsorption inhibitor. The potentiodynamic polarization result showed that the inhibitor is a mixed type corrosion inhibitor for mild steel in 0.5 M H 2 SO 4 , inhibiting both the cathodic and anodic partial reactions. Density functional theory calculations were performed to model the electronic structures of some selected extract constituents (conessine, and ascorbic acid) to confirm their inhibiting potential and established their individual contributions to the observed inhibiting effects.
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