Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C₂N) as a photocatalyst for nitrogen fixation: A first-principles study*

It is essential to explore high efficient catalysts for nitrogen reduction in ammonia production. Based on the first-principles calculation, we find that B/g-C 2 N can serve as performance photocatalyst fixation, where single boron atom anchored g-C form N. With introduction of B N, energy gap reduces from 2.45 eV 1.21 and shows strong absorption visible light region. In addition, be efficiently reduced through enzymatic mechanism with low onset potential 0.07 V rate-determining barrier 0.50 eV. The “acceptance-donation” interaction between plays a key role active , BN moiety acts transportation center. activity originates 1 π * orbitals molecular ionization orbital filling increase N≡N bond length greatly, making activation . Overall, this work demonstrates promising fixation.