(73e) First-Principle Comparison of Co and No Oxidation at Oxide Surfaces | AIChE

(73e) First-Principle Comparison of Co and No Oxidation at Oxide Surfaces

Authors 

Wang, H. - Presenter, University of Notre Dame


Growing evidence points to the participation of partially to completely oxidized catalyst surfaces during catalytic oxidations in the presence of excess oxygen, but the atomic scale description of catalytic activity at oxide surfaces lags that of metal surfaces. Because it is well ordered and well characterized, the RuO2(110) surface is a convenient model for probing the fundamentals of oxidation catalysis at an oxidized surface. In this work we use density functional theory methods to examine the surface state of RuO2 under practically relevant conditions for CO and NO oxidation. CO and NO are chosen because they have very different oxidation potentials and yield oxidation products (CO2 and NO2) with very different chemical properties. We contrast the composition and stability of surface intermediates as well as the kinetics and mechanism of oxidation of these two, and consider the implications for catalytic oxidation on metal oxides in general.