Decomposition of methylamine on Mo(100) surface: A DFT study

被引：8

作者：

Liu, Jianhong ^{[1
]}

Lu, Cunqin ^{[1
]}

Du, Dongli ^{[1
]}

Guo, Yong ^{[1
]}

机构：

[1] Shanxi Datong Univ, Coll Chem & Chem Engn, Datong 037009, Shanxi, Peoples R China

来源：

JOURNAL OF NATURAL GAS CHEMISTRY | 2012年 / 21卷 / 02期

基金：

中国国家自然科学基金;

关键词：

methylamine; decomposition; Mo(100); DFT calculations; slab model; THERMAL-DECOMPOSITION; REACTION PATHWAYS; ADSORPTION; CH3NH2; TRIMETHYLAMINE; DISSOCIATION; MOLECULES; CHEMISTRY; NI(111); NI(100);

D O I：

10.1016/S1003-9953(11)60345-9

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The initial decomposition of methylamine on Mo(100) surface has been investigated by self-consistent (GGA-PW91) density functional theory combined with periodic slab model. The adsorption energies of possible species and the activation energies for possible elementary reactions involved are obtained in the present work. Our results indicate that the barriers decreased with the order of C-N > N-H > C-H. In addition, metastable adsorption of the abstracted hydrogen atom on the hollow site in the final state is also considered for the N-H and C-H bond breaking. For the C-H bond cleavage, the reaction barrier that the abstracted hydrogen located on the hollow site in the final state is lower than that on the bridge site. However, for the N-H bond breaking, the barriers are alike for the abstracted hydrogen on both hollow and bridge sites in the final state.

引用

页码：132 / 137

页数：6

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