(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state

To accelerate the conversion to more sustainable lubricants, there is a need for an improved understanding of adsorption at solid/liquid interface. As first step, density functional theory computed energies can be used screen ability additives cover surface. Analogously what has been found in catalysis with universal scaling relations, we investigate here if general ranking found, independently surface considered. We divided our set 25 diverse representative molecules into aprotic and protic molecules. compared their over alumina hematite, which are models oxidized aluminum steel, respectively. The energy not strongly affected by hydration. In contrast, on hematite hydration since all exposed Fe Lewis acid sites converted hydroxylated Brønsted basic sites. However, obtained hydrated close one dry alumina, paving road fast screening additives. library, adsorbed than non-protic particular, methyl dimethyl phosphates most ones, followed N-methyldiethanolamine, succinimide, ethanoic acid. Additives combining these groups expected adsorb interface and, therefore, likely relevant components lubricant formulations.