Mechanisms of methane activation and transformation on molybdenum oxide based catalysts |
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Authors: | Fu Gang Xu Xin Lu Xin Wan Huilin |
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Affiliation: | State Key Laboratory of Physical Chemistry of Solid Surfaces, Center for Theoretical Chemistry, Department of Chemistry and Institute of Physical Chemistry, Xiamen University, Xiamen, 361005, China. |
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Abstract: | We present a comprehensive survey of different C-H activation pathways over various kinds of active sites of terminal oxygens [=O] and bridge oxygens [-O-] by using Mo3O9 model systems. This allows us to provide some insights into fundamental issues concerning C-H activation by metal oxo species involved in many heterogeneous, homogeneous, and enzymatic processes. We show that H abstraction is the most feasible reaction pathway for the activation of a C-H bond on molybdenum oxides; and that [=O] is more active than [-O-]. Our calculations also suggest that (2+2) can be an alternative if M=O bond possesses a high polarity, while (5+2) can provide another effective pathway if two M=O bonds are in close proximity. Implications for the related heterogeneous, homogeneous, and enzymatic processes are discussed. |
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