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

氢被广泛认为是从依赖化石燃料的能源经济向绿色替代能源转型的一种机制。加拿大制定了到 2050 年实现净碳中和的雄心勃勃的目标，我们的国家战略在很大程度上依赖于生产供国内使用和国际出口的清洁氢气。氢经济的一个关键方面是开发储存和运输氢的实用方法。鉴于其氢密度以及液化和运输氢的基础设施已经到位，氨（NH3）是一种非常有吸引力的氢载体。然而，要使氨成为氢运输的可行选择，必须开发有效的方法，在氨氧化反应（AOR）过程中产生能量时从氨中释放氢。需要更好的电化学催化剂来提高 AOR 的能量效率（每单位输入能量释放的氢气量）。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人在电极表面表征方面的专业知识（由加拿大资助开发和培育）相结合，以实现对 AOR 机制的新理解，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.