Tuesday, June 7, 2011: 10:40 AM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
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:
- Abstract_NACS.pdf (38.1KB) - Extended Abstract
See more of: Computational Theory for Energy Issues (I)
See more of: Emerging Issues: Novel Materials, Theory, and Experimental Methods
See more of: Emerging Issues: Novel Materials, Theory, and Experimental Methods