(64i) Perspectives on Catalyst Design for Complex Feedstocks

The past two decades have witnessed significant advances in spectroscopy, characterization, simulation and theory that have allowed for the elucidation of the atomic structure of working catalytic materials and the molecular transformations that occur in simple few –component feedstocks. The extension of these advances to fuels and other multicomponent feedstocks has for the most part been non-existent due to complexity and ill-resolution of such feedstocks.

Recent pioneering advances in the characterization of complex hydrocarbon feedstocks including gas oils, heavy oils, biomass and waste stream are beginning to provide detailed insights into the molecules of such feedstocks and have enabled the tracking of these molecules during reaction. Such insights will enable unprecedented advances in development of realistic molecule-based kinetic models and the application of computational chemistry to enable the design of optimal catalyst-feedstock pairing.

In this talk, we discuss the how the recent advances in spectroscopy and characterization of complex feedstocks together with ab initio based kinetic Monte Carlo simulations can be used to construct detailed molecular distributions of specific complex feedstocks and follow the transformations of the complex array of molecules over different metal, metal oxide and zeolite catalysts. These simulations are closely coupled with ab initio derive kinetic models that treat the specific detailed atomic and electronic structure of the catalyst (i.e. acidity, alloy composition, adsorbate bond strengths) and their influence on the elementary reaction steps. We show how these models together with advanced characterization will aid in the design of catalysts for specific feedstocks.