Structure-property relationship of transition metal phosphides

油砂是加拿大的巨大资源，有超过1.7万亿桶的石油储量。根据现有的露天开采和就地生产技术，可采石油估计为3150亿桶，比沙特阿拉伯的总储量还大。2003年，沥青和合成原油的日产量达到100万桶，预计到2015年将增加到180万至240万桶。虽然目前的生产和升级方法是有利可图的，但如果要充分开发这种资源，这些方法是不可持续的。为了与国际生产竞争，油砂行业必须降低成本，同时减少其运营对环境的影响。新的加氢处理催化剂技术对于以无害环境的方式利用这种资源和扩大油砂衍生合成原油的现有市场至关重要。本研究将从第一性原理出发，为开发新型加氢处理催化剂提供基础知识，并为进一步验证过渡金属磷化物催化剂的表面结构、反应机理和能量学提供基础知识。本研究的关键在于科学的方法，即在基础研究的基础上评价新的加氢处理催化剂，而不是依赖于对现有催化剂的优化。这些研究将提供对过渡金属磷化物(Ni2P, MoP, CoP, Ni（Co)(Mo)P）的结构-性能关系的详细了解，为开发高活性加氢处理催化剂提供依据。

The oilsands are an enormous resource for Canada, with over 1.7 trillion barrels of oil in place. With available technology for open-pit mining and in-situ production, the recoverable oil is estimated to be 315 billion barrels, larger than the total reserves of Saudi Arabia. The production of bitumen and synthetic crude reached 1 million barrels per day in 2003, and is expected to increase to between 1.8 and 2.4 million barrels per day by 2015. While current production and upgrading methods are profitable, they are not sustainable if this resource is to be developed to its full potential. In order to compete with international production, the oil sands industry must reduce costs while at the same time reducing the environmental impact of its operations. New hydrotreating catalyst technology is essential to using this resource in an environmentally sound manner and expanding the available market for oil sands-derived synthetic crudes. The proposed research will provide fundamental insight into the development of new hydrotreating catalysts from first principles, and the subsequent verification of surface structures and reaction mechanisms and energetics of transition metal phosphide catalysts.  The key aspect of this research is the scientific approach, namely evaluating new hydrotreating catalysts based on a foundation of fundamental research and not relying on the optimization of existing catalysts.  These studies will provide a detailed understanding of the structure-property relationship of transition metal phosphides (Ni2P, MoP, CoP, Ni(Co)(Mo)P), which will facilitate the development of highly active hydrotreating catalysts.