Synergistic enhancement of corrosion protection of carbon steels using corrosion inhibitors and biocides: Molecular adsorption studies, DFT calculations and long-term corrosion performance evaluation

Unravelling the sensing efficacy of graphene oxide towards hazardous volatile organic compounds in the polyurethane industry

“…It has been reported that E ads values dictate a thermodynamically favourable interaction, wherein the more negative the E ads value the higher the efficacy of adsorption. 58 The GO-HCl system displays a binding energy of −0.41 eV while the PhG-adsorbed slab indicated a lesser adsorption energy of −0.28 eV when placed outside the hydroxyl core. In addition to this, adsorption calculations were performed for the VOCs placed over the hexahydroxyl ring.…”

“…The number of carbon, oxygen and hydrogen atoms is given as n C , n O and n H , respectively. The binding interaction of VOCs onto the GO slab can be understood as the difference in total energy when an analyte is adsorbed onto the sensor substrate and can be mathematically expressed as 58 E ads = E GO+VOC − ( E GO + E VOC )where E GO+VOC , E GO , and E VOC are the total energies for the VOC-loaded GO, the GO slab, and a VOC molecule, respectively. To calculate the distribution of charge due to the transfer of electrons between GO and VOC molecule, population analysis was performed via Löwdin charge analysis.…”

Insight into the corrosion mitigation performance of three novel benzimidazole derivatives of amino acids for carbon steel (X56) in 1 M HCl solution

“…On the other hand, the increase in the phase angles at the low-frequency regions confirms the better corrosion inhibition with B1, B2 and B3 indicating that the inhibitors molecules get adsorbed on the surface of steel and forming a protective film. 71 Furthermore, when B1, B2 and B3 molecules present, the phase angle expands (towards −90), demonstrating their inhibitory impact on X56 c-steel. 72 The phase angle for the blank is −52.31 and at 10 mM; it was shifted to −73.13 (B1), −73.07 (B2) and −74.32 (B3).…”