Density functional theory studies on the mechanism of activation of methane by homonuclear bimetallic Ni-Ni

Article ID	Journal	Published Year	Pages	File Type
5394544	Computational and Theoretical Chemistry	2012	8 Pages	PDF

Abstract

âº We report the reaction mechanism of CH4 catalyzed by homonuclear bimetallic Ni-Ni. âº The reaction proceeds with isomerization and H2 elimination. âº The isomerization reaction is preferred to the H2 elimination reaction. âº The homonuclear bimetallic Ni-Ni shows superior catalytic activity.

Keywords

Methane activation Reaction mechanism Isomerization reaction

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Density functional theory studies on the mechanism of activation of methane by homonuclear bimetallic Ni-Ni

Authors

Jing Yang, Jiankui Miao, Xuejiao Li, Wenguo Xu,