(334b) First-Principles Calculations and Multi-Scale Modeling of Supported Nanocatalysts

In this talk, I will present the current state of research into the properties of supported nanocatalysts. I will emphasize the role of first-principles density functional theory modeling in discovering relationships between catalyst structure and properties and in guiding design of new nanocatalysts.

In the first portion of the talk, the importance of and the challenges involved in modeling multicomponent systems quantum mechanically will be discussed. Recent successes in achieving accurate modeling for a wide range of systems, and for the interfaces between disparate systems will be highlighted.

In the second part, the properties of exciting model nanocatalytic systems will be presented. The influence of oxide support on metal properties will be elucidated, and the effect of metal nanoparticle size in changing chemistry and susceptibility will be outlined as well.

In the final portion of the talk, quantum mechanical simulations of multicomponent systems such as nanocatalysts will be discussed as one step in a multi-scale process model. Here, a new set of issues arise as to whether and how the chemical bonding is successfully captured in a more efficient coarse-grained model.