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

缩小化工行业的全球能源足迹被认为是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质资源转化为化学商品和能源所需的技术。这两个当务之急共同推动着全世界努力将我们的传统能源计划转变为可持续的能源计划，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的化学工艺。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，就可以对化学反应的复杂性进行工程设计，并对其进行修改，使其适应可再生资源的使用。目前石油化学工业中使用的化学转化需要加速或有利于反应步骤的材料，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。需要这种知识是因为，通过反应工程，它可以用于优化生产，为生产特定的化学品提供更快和/或更经济的途径，更重要的是，它为用生物质衍生的可再生原料取代传统的化石原料提供了可能性。保守的预测表明，在不久的将来，全球能源消耗将在未来20年增加35%，到2030年，北美20%的运输燃料和25%的化学品将来自生物质。拟议的研究计划将开发完全基于生物质衍生资源的传统化石石化循环的合理工程替代方案；这是加拿大可持续发展的关键要求。拟议的计划首先需要从根本上了解特定过程背后的所有化学步骤，特别是涉及生物质资源中普遍存在的碳-氧化学键的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，以支持那些直接从生物质资源中产生平台化学品和液体燃料的转化。拟议的方案方法包括使用基于纳米级设计和催化材料制备、特定化学过程的详细设计和使用先进理论计算相结合的战略，以开发有效和可持续地将可再生资源转化为特定化学商品的技术。

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.