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

dataset
posted on 15.09.2021, 12:18 by Qianru Wang, Jaysree PanJaysree Pan, Heine Anton HansenHeine Anton Hansen, Jianping Guo, Tejs VeggeTejs Vegge, Ping Chen
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).

Funding

The Velux Foundations research grant V-Sustain (#9455)

History

Related publications (DOI or link to DTU Orbit, DTU Findit)