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Updated: Jul 7, 2026

Light-driven Enzymatic Decarboxylation
Published on: May 22, 2016
Mechanisms of methane activation and transformation on molybdenum oxide based catalysts
1State 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.
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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