Abstract
The production of ammonia through the Haber-Bosch process is regarded as one of the most important inventions of the 20th century. Despite significant efforts in optimizing the process, it still consumes 1 to 2% of the worldwide annual energy for the high working temperatures and pressures. The design of a catalyst with a high activity at milder conditions represents another challenge for this reaction. Herein, we combine density functional theory and microkinetic modeling to illustrate a strategy to facilitate low-temperature and -pressure ammonia synthesis through modified energy-scaling relationships using a confined dual site. Our results suggest that an ammonia synthesis rate two to three orders of magnitude higher than the commercial Ru catalyst can be achieved under the same reaction conditions with the introduction of confinement. Such strategies will open pathways for the development of catalysts for the Haber-Bosch process that can operate at milder conditions and present more economically viable alternatives to current industrial solutions.