Mechanistic Insights into Selective Oxidation of Light Alkanes by Transition Metal Compounds/Complexes

  • Gang Fu
  • Xin Xu


Selective oxidation or oxidative functionalization of light alkanes by using transition metal compounds/complexes is an area of active research, whose progress is of great importance for both academic researches and industrial applications. In this work, we have reviewed some of our recent theoretical advances on selective oxidation of alkanes upon metal-oxo species as well as Pt(II) complexes. Attention has been paid to two key topics: (1) the mechanisms of the selective oxidation of methane and propane, and (2) the structure, stability, and reaction mechanisms of the Catalytica PtCl2(bpym) catalyst. Compared to the related experimental results, rich mechanistic information has been obtained. These findings would be of help to the rational design of more efficient heterogeneous and homogeneous catalysts for utilization of light alkanes.


Selective Oxidation Oxidative Dehydrogenation Light Alkane Bond Activation Dissociative Pathway 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



Bond energy




Density functional theory


Dehydrogenation–aromatization of methane


Electron affinity


Electron paramagnetic resonance


Gas-to-liquid process


Highest occupied molecular orbital


Kinetic isotopic effect


Lowest unoccupied molecular orbital


Methane partial oxidation to oxygenate




Oxidative dehydrogenation of propane


Proton affinity


Potential energy surface




Quantum mechanics/molecular mechanics


Quantum mechanical rapid prototyping


Single-site vanadyl activation, functionalization, and reoxidation


Trifluoroacetic acid


Turnover frequency


Ultraviolet visible


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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Department of Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, College of Chemistry & Chemical EngineeringXiamen UniversityXiamenChina
  2. 2.MOE laboratory for Computational Physical Science, Department of ChemistryFudan UniversityShanghaiChina

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