OF21 Active Sites for Methane Activation in MgO and Li doped MgO

Tuesday, June 7, 2011: 10:40 AM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
Karolina Kwapien and Joachim Sauer, Institut für Chemie, Humboldt-Universität zu Berlin, 10099 Berlin, Germany
C-H bond activation of methane by LiO(MgO)n-1 gas phase clusters and different defects is studied by DFT. Our calculations, together with experimental results show that the current hypothesis about Li+O•- sites being responsible for the activity of Li-doped MgO in the oxidative coupling of methane (OCM) needs to be revised.

Extended Abstracts: