Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study.

Abstract

Hydrogen abstraction from methane over Li-doped MgO is studied by means of density functional theory. The generalized synchronous transit method is applied to determine the transition state of the reaction. This method allows a transition state search that is more comprehensive compared with previous studies. The convergence of the calculated activation… (More)

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Cite this paper

@article{Zobel2006ActivationEF, title={Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study.}, author={Nico Zobel and Frank Behrendt}, journal={The Journal of chemical physics}, year={2006}, volume={125 7}, pages={074715} }