Optimized electronic structures of N2 + 3H2 to NH3 reaction mechanism steps on Li4RuH6 catalyst

These optimized electronic structures are part of our nature catalysis publication where we have studied the reaction mechanism path of NH₃ formation from gaseous N₂ and H₂ via Li₄RuH₆ catalyst. Our study shows that adsorption and hydrogenation of N₂ to NH₃ on Li₄RuH₆ catalyst happens through associative mechanism in 13 reaction steps (Step-0 to Step-12).