Lv Cun-Qin, Liu Jian-Hong, Song Xiao-Fei, Guo Yong, Wang Gui-Chang
College of Chemistry and Environmental Engineering, Shanxi Datong University, Datong, 037009, Shanxi Province, People's Republic of China.
J Mol Model. 2014 Mar;20(3):2137. doi: 10.1007/s00894-014-2137-4. Epub 2014 Feb 27.
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.
通过密度泛函理论平板计算系统地研究了甲胺在Ru(0001)上的反应机理。还描述了分解网络。获得了可能物种最稳定构型下的吸附能以及所涉及的可能基元反应的能垒。对于吸附的甲胺和氢，脱附是有利的，而对于其他物种，分解更有利。我们的计算结果表明，甲胺在Ru(0001)上的分解始于甲基脱氢形成H₂CNH₂，随后是亚甲基脱氢、HCNH₂中N - H和C - N的键断裂、HCNH中CH脱氢和C - N键裂解以及NH₂、NH和CH的脱氢。
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