The mechanism of H2 dissociation and adsorption on Mn-modified Ni(111) surface: A density functional theory-based investigation

► Mn atom donates charges to the adjacent Ni atoms in the Mn-modified Ni surface. ► In the modified surface, H2 dissociation is easy if it is on top of the Ni atom. ► Density of states and charge distribution are used to analyze the interactions. ► H2 has lower dissociation barrier on the modified surface than on pure Ni surface.