We use a combination of new qunatum mechanics (QM) methods (XYGJ-OS and PBE-ulg) and ReaxFF reactive force fields trained using such QM to predict the atomistic structures and reaction mechanisms for metal oxide catalysts capable of selecitve oxidation and functionalization.  These reaction mechanisms involve metal oxo bonds with unique spectroscopic signitures that provide the basis for experimental validation of the detailed mechanisms. Support:  Center Catalytic Hydrocarbon Functionalization, DOE-EFRC.

Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces

244th National Meeting (2012)

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