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

减少化学工业的全球能源足迹已被确定为实现全球能源安全的必然步骤。与此同时，传统石油资源预计将枯竭，因此迫切需要开发将可再生生物量资源转化为化学商品和能源所需的技术。这两项迫切需要共同推动全世界努力将我们的传统能源计划转变为可持续能源计划，并实现化学生产技术的范式转变。这些努力的一部分需要发现和开发利用可再生资源的新型化学工艺。 开发新工艺的第一步是建立一个完整的理论框架，以详细的化学步骤或反应来描述当前的工艺。一旦建立了这个框架，化学反应就可以在其复杂性方面进行设计，并进行修改，以使其适应可再生资源的使用。目前在石化工业中使用的化学转化需要材料来加速或促进反应步骤，并选择性地生产化学商品（称为催化剂）。这些都是非常复杂的。为了能够利用可再生资源，我们还没有建立一个全面的框架来描述这些化学步骤。这方面的知识是必要的，因为通过反应工程，它可以用于优化生产，导致更快和/或更经济的路线，用于制造特定的化学商品，更重要的是，开辟了用生物质衍生的可再生原料取代传统化石原料的可能性。对不久的将来的保守预测表明，世界能源消耗将在未来20年增加35%，到2030年，北美20%的运输燃料和25%的化学品将由生物质生产。拟议的研究计划将开发健全的工程替代经典的化石为基础的石化循环，完全基于生物质衍生资源;加拿大的可持续发展的关键要求。该计划首先需要对特定过程背后的所有化学步骤进行基本了解，特别是涉及生物质资源中普遍存在的碳-氧化学键形成和断裂的反应路线。该计划的第二个目标是利用这些知识来设计催化材料，以促进那些直接形成生物质资源的平台化学品和液体燃料的转化。拟议的计划方法包括使用基于纳米级设计和催化材料制备相结合的战略，具体化学过程的详细工程设计和使用先进的理论计算，以开发技术，有效和可持续地将可再生资源转化为特定的化学商品。

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.