About the research

A combined computational and experimental investigation is undertaken to design, synthesize, test and refine a catalyst for electrochemical reduction of nitrogen gas to ammonia at ambient conditions in aqueous electrolytes. A large scale screening study was recently undertaken by the applicants into the catalytic activity of transition metal nitrides for this reaction. Promising results were obtained with several nitrides identified as potential catalysts. Further studies will be conducted from a dual experimental and theoretical standpoint to further understand the processes occurring and engineer the optimal catalyst and conditions to ultimately form ammonia electrochemically from water and air.

The research team is based largely at the University of Iceland and Innovation Center Iceland and also Oregon State University. Within the team, state-of-the-art facilities and extensive knowledge exist for all aspects of the study. Recently, the applicants established an electrochemical lab to test the theoretical predictions. Initial results are promising and the present project represents the next step. Further calculations will be performed to verify and understand the initial results by considering other crystal structures, facets and reaction mechanisms. Kinetic information will be obtained to identify potential bottlenecks in the reaction. Optimization of growth of the catalysts will be undertaken and sensitive electrochemical and analytical equipment will be set up.

Keywords: electrochemistry, computer simulations, catalysis, thin films, ammonia

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