A DFT+U Investigation on Methylamine Decomposition Catalyzed by Pt 4 Cluster Supported on Oxygen Defective Rutile (110) TiO 2
A DFT+U Investigation on Methylamine Decomposition Catalyzed by Pt 4 Cluster Supported on Oxygen Defective Rutile (110) TiO 2
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DOI：
10.1007/s40242-017-6489-z
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发表时间：
2017-03
影响因子：
3.1
通讯作者：
Cunqin;Jian-hong Liu;Jin Chun;Guo Yong;Gui-Chang Wang
中科院分区：
文献类型：
--
作者：
Cunqin;Jian-hong Liu;Jin Chun;Guo Yong;Gui-Chang Wang
The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt4/TiO2-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the Pt4/TiO2-R(110), the most possible decomposition path is CH3NH2→CH2NH2+H→CH2NH+2H→CHNH+3H→HCN+4H→ CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.
