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Photocatalytic nitrogen reduction is the promising way for ammoniaproduction, the question now is that the search of highly active and low activecatalysts. Based on the first-principles calculation, single boron atom isanchored on the g-C$_2$N to form B/g-C$_2$N, the results show that B/g-C$_2$Ncan serve as a potential photocatalyst for N$_2$ fixation. The introduction ofB atom to g-C$_2$N, the energy gap will reduce from 2.45 eV to 1.21 eV, andalso show strong absorption in the visible light region. In addition, N$_2$ canbe efficiently reduced on B/g-C$_2$N through the enzymatic mechanism with lowonset potential of 0.07 V and rate-determing barrier of 0.50 eV. The"acceptance-donation" interaction between B/g-C$_2$N and N$_2$ plays a key roleto active N$_2$, the BN$_2$ moiety of B/g-C$_2$N acts as active andtransportation center. And the activity originates from the strong interactionbetween 1$\pi$1$\pi$* orbitals of N$_2$ and molecular orbitals of B/g-C$_2$N,the ionization of 1$\pi$ orbital and the filling of 1$\pi$* orbital canincrease the N$\equiv$N bond length greatly, making the activation of N$_2$.Overall, this work demonstrates B/g-C$_2$N is a promising photocatalyst forN$_2$ fixation.

Single Boron Atom Anchored on graphitic carbon nitride nanosheet (B/g-C$_2$N) as a photocatalyst for Nitrogen fixation: A First-Principles Study