Relevance of implicit and explicit solvent in density-functional theory study of adsorption at electrochemical NaCl/Al interface

Abstract

The adsorption behavior of NaCl on Al(111) surface was studied by density functional theory (DFT) using implicit or explicit solvation models. Charge and total energy of adsorption systems indicate that the inclusion of an implicit solvent is necessary to construct a situation relevant to corrosion. Only certain configurations containing explicit water molecules with a direct NaCl interaction with Al are relevant to corrosion scenarios, attributed to a more predominant interaction of H2O-Al over NaCl-Al. Implicit and explicit solvent models yield consistent results, confirming that both solvent models can be used to study Cl- adsorption on Al within a corrosion regime.