In order to be effective, a corrosion inhibitor molecule must not only adsorb on the material surface but also form a protective layer that must be dense and compact and ideally defect-free. This aspect is not addressed in the manuscript. It should be taken into account in the modelling by varying/discussing the surface coverage of the molecules and evaluating its effects on the bonding geometry, on the interaction with the metal and on the inter-molecular interactions between neighbouring molecules.

 返回小木虫查看更多