摘要
Instead of the energy-intensive Haber-Bosch process, electrochemical nitrogen reduction reaction(NRR) is an exciting new carbon neutral technique for ammonia synthesis under ambient conditions. In this work, we investigated K-based electrocatalysts theoretically and demonstrated thatK_(3)Sb/graphene performs excellent activity and inhibits hydrogen evolution on alternating reactionpathway. The first hydrogenation step from N_(2)^(*) to NNH^(*) was found to be the most energetic andlimiting step (0.61 eV). Graphene substrate plays the critical role to promote electronic conductivitybetween K_(3)Sb and dinitrogen.
基金
support by Guangdong Innovation Research Team for Higher Education(No.2017KCXTD030)
High-level Talents Project of Dongguan University of Technology(No.KCYKYQD2017017)
Research Center of New Energy Materials(No.KCYCXPT2017005)
Engineering Research Centre of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes(No.2016GCZX009).
