A Collaborative Computational and Experimental Approach to Investigate Ammonia Oxidation Reaction Mechanisms

氢气被广泛认为是从依赖化石燃料的能源经济过渡到更绿色替代能源的一种机制。加拿大制定了一个雄心勃勃的目标，即到2050年实现净碳中性，我们的国家战略严重依赖于生产清洁氢气，供国内使用和国际出口。氢经济的一个关键方面是开发储存和运输氢的可行方法。氨，NH3，是一种极具吸引力的氢载体，因为它的氢密度，以及液化和运输它的基础设施已经到位的事实。然而，为了使氨成为一种可行的氢运输选择，必须开发有效的方法，在氨氧化反应(AOR)的能量产生点从氨中释放氢。需要更好的电化学催化剂来提高AOR的能量效率(单位输入能量释放的氢量)。此次国际联盟催化剂合作的目标是将美国合作伙伴在催化剂设计方面的计算专业知识与申请者在电极表面表征(由加拿大资金开发和培育)方面的专业知识相结合，以实现对AOR机理的新理解，从而改进AOR电催化。

Hydrogen is widely recognized as a mechanism to transition from a fossil fuel dependent energy economy to greener alternatives. Canada has targeted an ambitious goal to be net-carbon neutral by 2050 and our national strategy relies heavily on the production of clean hydrogen for both domestic use and international export. A critical aspect of the hydrogen economy is the development of practicable means to store and transport hydrogen. Ammonia, NH3, is a highly appealing hydrogen carrier given its hydrogen density and the fact that infrastructure is already in place to liquefy and transport it. However, for ammonia to be a viable option for hydrogen transport, efficient means must be developed to liberate hydrogen from ammonia at the point of energy production in a process known as the ammonia oxidation reaction (AOR). Better electrochemical catalysts are needed to improve the energy efficiency (amount of hydrogen liberated per unit of input energy) of the AOR. The goal of this International Alliance Catalyst collaboration is to combine the computational expertise in catalyst design of a US-based partner with the expertise in electrode surface characterization (developed and fostered by Canadian funding) of the applicant to achieve new understanding of the AOR mechanism, leading to improved AOR electrocatalysis.