Current-induced molecular dissociation: Topological insulators as robust reaction platforms (2509.02831v1)

Abstract: The growing interest in topological materials with symmetry-protected surface states as catalytic platforms has sparked the emerging field of \textit{topocatalysis}. As robust transport is one of the key features of topological insulators, here we explore current-induced molecular dissociation in a transport setup. Using the non-equilibrium Green's function formalism, we compare how the occupancies of bonding and antibonding levels, as well as the associated electronic forces in a diatomic molecule, are affected when the molecule is coupled to either a metallic (graphene) or a topological (Kane-Mele) substrate. We find a greater dissociative capability in the topological substrate than in graphene, a difference mainly attributed to the localized nature of the edge states. The inclusion of vacancy disorder within the substrate further enhances this disparity in the dissociative force. Our findings highlight the role of topological protection in molecular dissociation under non-equilibrium conditions, pointing to new opportunities for robust catalysis in topological materials.