MOLECULAR MODELING OF AMINE DEHYDROGENATION ON NI(111)

被引：14

作者：

DITLEVSEN, PD

GARDIN, DE

VANHOVE, MA

SOMORJAI, GA

机构：

[1] LAWRENCE BERKELEY LAB,CTR ADV MAT,DIV MAT SCI,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

LANGMUIR | 1993年 / 9卷 / 06期

关键词：

D O I：

10.1021/la00030a013

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The binding energies of the decomposition products and intermediate surface species formed on Ni(111) from adsorption of ethylamine (CH3CH2NH2) have been calculated, using semiempirical model based on the extended-Huckel theory to calculate the energies of the surface ligands and the gas-phase molecules. The results provide information about the energetics of the intermediate surface species which is not directly accessible experimentally. With this insight we have inferred a decomposition pathway which supports the one proposed by a recent experimental study. Furthermore, the calculations suggest a pathway for the hydrogenation to ethylamine (CH3CH2NH2) from coadsorption of acetonitrile (CH3CN) and hydrogen (H-2) on the surface. This proposal awaits experimental examination.

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页码：1500 / 1503

页数：4

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