Transition Metal Catalysts (Ru, Ir, Mn, Fe) for LOHC: The Role of Empty t2g Anti-bonding Orbitals

Transition metals like Ruthenium (Ru), Iridium (Ir), Manganese (Mn), and Iron (Fe) are frequently chosen as catalysts for Liquid Organic Hydrogen Carrier (LOHC) systems. This is largely attributed to their electronic structure, specifically the presence of empty t2g anti-bonding orbitals. These orbitals facilitate the adsorption and activation of hydrogen molecules, crucial steps in the LOHC process. The unique properties of these transition metals make them ideal candidates for enhancing the efficiency and feasibility of hydrogen storage and transportation using LOHC technology.