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    Computational study of transition metal coordinated polyaniline: A first principle investigation into tuning the electronic properties of the resulting hybrid material
    (Elsevier B.V., 2024) Bouallag, Sihem; Mougari, Ahmed; Zabat, Mokhtar; Belayadi, Adel
    Tuning the electronic properties of polyaniline remains one of the most important features for the development of advanced materials in electronics. In this contribution, we use density functional theory to investigate the electronic properties of polyaniline when coordinating transition metals (Mn, Fe, Co, Cu, Zn) are embedded in the polymer structure. Importantly, the results reveal that in the presence of transition metal with high electronegativity, the coordinated polyaniline winds up with a decreased gap. Indeed, the band gap for H-PANI decreases from 0.911 eV to 0.513 eV for H-PANI-Mn (lower electronegativity) and to 0.201 eV for H-PANI-Zn (higher electronegativity). This reduction in the energy gap is attributed to enhanced electron delocalization due to increased overlap of electron wavefunctions in the hybrid structure. The results also reveal that the presence of transition metals lead to lower the chemical hardness from 3.252 eV in the case of H-PANI into 0.256 eV for H-PANI-Mn and 0.100 eV for H-PANI-Zn. Additionally, the results from molecular electrostatic potential highlight that PANI-Transition metal sustains more delocalization of charge density distribution compared to H-PANI, leading to molecule polarization which does play a crucial role in various chemical phenomena. These later reveal that the electron density polarization in polyaniline can interestingly be controlled through doping and coordinating the polymer structure with additional transition metals. Therefore, the obtained results might be used in the optimization of electrochemical charge storage in supercapacitors.
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    Analyze and modelingofdamage behavior of a C0.12%Mn1.02%Si0.29% HLE steel solicited in selected physicochemical medium
    (Mohammed Premier University, 2015) Belahcene, B.; Benmoussat, A.; Mansri, A.; Doghmane, Mohamed Zinelabidine
    The influence of environment and physical parameters on C0.12%Mn1.02%Si0.29% HLE steel steel corrosion damage behaviour in NaCl solutions was studied using weight loss, pH evolution at 300k to 370k, electro-exchanges, and passivity. Herein, the results show that the corrosion rate changes versus type of thermal treatment and cooling fluid, solution concentration, shape, size and cooling speed of the samples. The resolution of Nernst equation proves that the increase in temperature has a direct effect on hydrogen potential of the solution, current and corrosion potential of the metal. Moreover, the inhibition efficiency was determined by theoretical calculation using mechanical molecular and semi-empirical method. These results guided us to conclude that the inhibitor, which has low electronegativity than C0.12%Mn1.02%Si0.29% Steel has good efficiency