title: Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study.
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.
authors.affiliation: College of Chemistry and Environmental Engineering, Shanxi Datong University, Datong, 037009, Shanxi Province, People's Republic of China.
authors.forename: Cun-Qin
authors.initials: CQ
authors.lastname: Lv
authors.forename: Jian-Hong
authors.initials: JH
authors.lastname: Liu
authors.forename: Xiao-Fei
authors.initials: XF
authors.lastname: Song
authors.forename: Yong
authors.initials: Y
authors.lastname: Guo
authors.forename: Gui-Chang
authors.initials: GC
authors.lastname: Wang
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D006860:Hydrogen Bonding; D007700:Kinetics; D008744:Methylamines / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D008744:Methylamines; D012428:Ruthenium; C027451:methylamine