Visible light photocatalytic ammonia production on single Cu entities attached to nitrogen-deficient functionalized BN sheets

Abstract

The present research involves the fabrication of a nitrogen-deficient functionalized BN material with isolated Cu-OH groups tethered to it. The material demonstrates a visible range indirect band gap (1.52 eV) with its conduction band position commensurate to 2-electron nitrogen reduction to the N2H2 species. Overall, the nitrogen-deficient BN sheet with isolated Cu-OH entities exhibits enhanced visible light nitrogen reduction reaction (NRR) activity compared to many single-atom photocatalysts. Parallel to this, density functional theory (DFT) calculations are conducted to elucidate the enhancement of interaction between nitrogen and the nitrogen-deficient BN due to nitrogen deficiency. Furthermore, it also points to photocatalytic charge transfer to N2 through the Cu anchored to the nitrogen-deficient BN framework. Overall, this work highlights the potential of nitrogen-deficient BN systems as templates for novel single transition metal atom photocatalysts and their promise for efficient and sustainable ammonia production under ambient conditions.