Anchoring boron on a covalent organic framework as an efficient single atom metal-free photo-electrocatalyst for nitrogen fixation: a first-principles analysis

Anchoring boron atom on Tp-bpy-COF can effectively reduce N 2 to NH 3 . With the help of DFT, we demonstrate that N 2 is activated by the synergistic effect of B and N. Alternating pathway is preferable with the limiting potential value of 0.13 V.