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Updated: May 2, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study
Cun-Qin Lv1, Jian-Hong Liu, Xiao-Fei Song
1College of Chemistry and Environmental Engineering, Shanxi Datong University, Datong, 037009, Shanxi Province, People's Republic of China.
Abstract:
The reaction mechanism of methylamine decomposition on Ru(0001) has been systematically investigated by density functional theory slab calculations. The decomposition network has also been described. The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved are obtained. Desorption is preferred for adsorbing methylamine and hydrogen, whereas for the other species, decomposition is more favorable. Our calculated results show that methylamine decomposition on Ru(0001) starts with H₂CNH₂ formation from methyl dehydrogenation, followed by subsequent methylene dehydrogenation, bond breaking of N--H and C--N in HCNH₂, CH dehydrogenation and C-N bond cleavage in HCNH, and dehydrogenation of NH₂, NH, and CH.
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