02281nas a2200241   4500008004100000022001400041245009800055210006900153260000800222300001100230490000800241520142300249653001901672653003601691653003101727653002401758653002301782653002301805100002901828700003001857700002601887856012601913       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  uhttps://library.ncl.res.in/content/expounding-lemonal-terpenoids-corrosion-inhibitors-copper-using-dft-based-calculations