Computational approach to study the influence of Mn, Fe, and Ni as additives toward rubber–brass adhesion

The effect of different transition metals (manganese, iron, and nickel) as alternative for cobalt additives toward the performance of rubber adhesion to brass has been investigated by employing modeling approach at density functional theory level. Out of the three different dopants, manganese shows positive results on both sulfide surfaces with notable improvement in adhesion on copper sulfide via carbon–carbon double bond. However, it exhibits lower promotional effect on zinc sulfide than cobalt dopant. Iron, on the other hand, only enhances the adhesion on copper sulfide, while inclusion of nickel displays the lowest promotional effect.