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

Abstract

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 oxidn. and functionalization. These reaction mechanisms involve metal oxo bonds with unique spectroscopic signitures that provide the basis for exptl. validation of the detailed mechanisms.

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