Engineering of Active Sites in Heterogeneous Catalysts for Sustainable Chemical and Fuel Production.

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Downscaling the global energy footprint of the chemical industry has been identified as an inevitable step toward global energy security. At the same time, the anticipated depletion of traditional oil resources has created a pressing need for the development of the technology needed to convert renewable biomass resources into chemical commodities and energy. These two imperatives together are driving worldwide efforts to transform our traditional energy scheme into a sustainable one and to achieve a paradigm shift in the technology of chemical production. Part of these efforts require the discovery and development of novel chemical processes that tap into renewable resources. The first step towards developing novel processes is to build a complete theoretical framework to describe current ones in terms of detailed chemical steps or reactions. Once this framework is built, chemical reactions can be engineered in their complexity and be modified a to adapt them to the use of renewable resources. The chemical transformations currently used in the petrochemical industry require materials to accelerate or favor reaction steps and selectively produce chemical commodities (known as catalysts). These are very complex. To be able to tap into renewable resources, we have yet to build a comprehensive framework to describe these chemical steps. This knowledge is required because, through reaction engineering, it can be used to optimize production, resulting in faster and/or more economic routes for manufacturing specific chemical commodities, and more importantly, opens the possibility to replace traditional fossil based feedstocks with biomass derived renewable ones. Conservative projections for the near future indicate that world energy consumption will increase by 35% over the next 20 years and that by 2030, 20% of transportation fuel and 25% of chemicals in North America will be produced from biomass. The proposed research program will develop sound engineering alternatives to the classic fossil-based petrochemical cycle, based solely on biomass-derived resources; a key requirement for Canada's sustainable development. The proposed program entails first, achieving a fundamental understanding of all chemical steps behind specific processes, particularly of the reaction routes that involve the formation and breakage of carbon-oxygen chemical bonds, ubiquitous in biomass resources. The second goal of the program is to use this knowledge to engineer catalytic materials to favor those transformations that lead to platform chemicals and liquid fuels directly form biomass resources. The proposed program methodology encompasses the use of a strategy based on the combination of a nanoscale level design and preparation of catalytic materials, detailed engineering of specific chemical processes and the use of advanced theoretical calculations, to develop technology to efficiently and sustainably transform renewable resources into specific chemical commodities.