Novel graphitic carbon nitride g-C9N10 as a promising platform to design efficient photocatalysts for dinitrogen reduction to ammonia: the first-principles investigation

Based on the self-doping strategy, a new graphitic carbon nitride (g-C 9 N 10 ) is theoretically designed as a promising platform for photocatalysis. Boron-doped g-C 9 N 10 (B@g-C 9 N 10 ) is then theoretically proved as an excellent photocatalyst for NRR.