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Literature DB >> 24573497

Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study.

Cun-Qin Lv¹, Jian-Hong Liu, Xiao-Fei Song, Yong Guo, Gui-Chang Wang.

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.

Entities: Chemical

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Year: 2014 PMID： 24573497 DOI： 10.1007/s00894-014-2137-4

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

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9 in total

Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study.

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