Nitrogen fixation is crucial to sustain all forms of life because nitrogen is required to biosynthesize basic building blocks of plants, animals and other life forms. The electrochemical N2 reduction reaction is rather promising for N2 fixation at ambient temperature and pressure. Single-atom catalysts (SACs) have emerged as a new frontier in heterogeneous catalysis, and demonstrated distinguishing performances for various reactions due to their high catalytic activity with a significantly reduced amount of metals used. However, to our best knowledge, the catalytic performance of SACs for N2 fixation and conversion has been rarely explored. In this talk, we will present our recent efforts in designing single-atom electrocatalysts to realize nitrogen reduction reaction (NRR) at ambient conditions. The systems under exploration are mostly single transition metal atoms supported on two-dimensional nanomaterials. Besides identifying promising SACs for N2 fixation, we will emphasize the designing principles and the procedure in screening effective SACs based on the mechanism understanding, which can be extended to design many other SACs.

Computational design of high-performance single-atom electrocatalysts for nitrogen fixation

256th National Meeting (2018)

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