02607nas a2200253   4500008004100000022001400041245013800055210006900193260000900262300001100271490000800282520169600290653001901986653002502005653001602030653001402046653002802060100002902088700002902117700002702146700002902173700002602202856012502228       2022                        eng d  a0927-775700aFree base phthalocyanine coating as a superior corrosion inhibitor for copper surfaces: a combined experimental and theoretical study0 aFree base phthalocyanine coating as a superior corrosion inhibit  cSEP   a1291380 v6483 a<p>
	In the quest of novel, eco-benign copper corrosion inhibitors, free base and a set of six metal Phthalocyanine (Pc) coatings (where metal is Zn, Cu, Fe, Co, Ni, Mn) are systematically evaluated for their corrosion inhibition efficiency. The study demonstrates that the free base Phthalocyanine coatings are superior corrosion inhibitors for Cu surface in HCl with a corrosion inhibition efficiency of 88% as compared to its metal counterparts. A detailed and indepth study involving concerted electrochemical polarisation, impedance measurements at various concentrations of HCl assert the superior corrosion inhibition efficiency of free base Pc coatings as compared to its metal counterparts. Underlying factors/interface chemistry contributing to it is brought out using first principle based studies. First principles based computational studies establish that superior corrosion inhibition ability of free base phthalocyanine molecule is attributed to its innate binding ability with copper surface and its better inter-molecular packing. Thus, the theoretical adsorption trends of various studied phthalocyanine molecules while clearly following the experimental corrosion inhibition efficiency trends undermine the importance of contribution of chelating factors for the formation of a stable and efficient corrosion inhibition coating on a surface and that the adhesion/adsorption strength of a molecule correlates directly to its corrosion inhibition efficiency. The experimental observations are further substantiated through FE-SEM, EDAX and XPS studies. The corrosion inhibition efficiency of free base phthalocyanine is followed by its zinc based counterpart at 85%.</p>
10aCopper surface10aCorrosion inhibitors10aDFT studies10aImpedance10aPhthalocyanine coatings1 aSamal, Pragnya, Paramita1 aDekshinamoorthy, Amuthan1 aArunachalam, Shivakami1 aVijayaraghavan, Saranyan1 aKrishnamurty, Sailaja  uhttp://library.ncl.res.in/content/free-base-phthalocyanine-coating-superior-corrosion-inhibitor-copper-surfaces-combined02280nas a2200241   4500008004100000022001400041245009800055210006900153260000800222300001100230490000800241520142300249653001901672653003601691653003101727653002401758653002301782653002301805100002901828700003001857700002601887856012501913       2023                        eng d  a0169-433200aExpounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations0 aExpounding lemonal terpenoids as corrosion inhibitors for copper  cMAR  a1560660 v6143 a<p>
	The most important bottleneck in identifying an innovative and yet viable corrosion inhibitor for copper surfaces is discerning the chemical interactions at the interface of adsorbate and adsorbent. The present work, primarily, discerns the interface chemistry of green corrosion inhibitors, viz., lemonal terpenoids, with the copper surfaces for the first time. The interface chemistry is evaluated for distinct facets of copper, modelled by periodic surfaces to finite sized aggregates, with two stereoisomers viz., citral and neral through density functional calculations. The adsorption/ interaction properties between the surface and the corrosion inhibiting molecule are analysed through the electronic properties such as density of states, charge density difference plots and Bader charges where in distinct bonding mechanisms are identified as a function of varying facets. Apart from the adsorption properties, molecular packing properties are of paramount importance towards the design of an efficient corrosion inhibitor for a surface. Hence, we also analyse the intermolecular stacking energies between the inhibitors when packed among themselves in vacuum and when adhered on to metal surfaces. The studies bring forth an understanding that lemon terpenoids are highly potential corrosion inhibitors for copper surfaces, particularly, for Cu (110) surfaces both in neutral and protonated form.</p>
10aCopper surface10aDensity Functional Theory (DFT)10aGreen corrosion inhibitors10aInterface chemistry10aLemonal terpenoids10aMolecular stacking1 aSamal, Pragnya, Paramita1 aSingh, Chandrodai, Pratap1 aKrishnamurty, Sailaja  uhttp://library.ncl.res.in/content/expounding-lemonal-terpenoids-corrosion-inhibitors-copper-using-dft-based-calculations