Constructing Cu/BN@PANI ternary heterostructure for efficient photocatalytic hydrogen generation: A combined experimental and DFT studies

In this report, (PANI) embedded copper NPs with h-BN has been developed as a new high-performance photocatalysts, minimized the use of precious metals, for hydrogen generation. The facile in-situ synthesis of the ternary Cu/BN@PANI nanocomposite via the hydrothermal process is successfully achieved. The photoexcited charge transfers are controlled by creating suitable junction architectures, as such the ternary composite exhibits remarkably enhanced hydrogen generation. The XRD, XPS, and TEM analysis confirms the coexistence of the Cu/BN@PANI nanocomposites' phase and composition. Cu/BN@PANI-2.5 wt% showed a sustained H2 evolution rate of 3121 μmol g−1 h−1 with quantum efficiency 6.91% and increased photocatalytic current response of 49 mA cm−2. A higher estimated lifetime in Cu/BN@PANI-2.5 wt% (8.66 ns) suggests enhanced photogenerated charge carrier efficiency across the junction interface within the heterostructures. DFT calculations reveal that the conduction band minimum and valence band maximum of PANI is higher than those of the Cu7 cluster, indicating desirable band alignment and ensuring high hydrogen evolution reaction activity. The light illuminates on the Cu/BN@PANI composite, the electrons of SP2 type h-BN and π conjugated PANI photoexcited to the conduction band of Cu NPs and the excited hole of Cu NPs quickly transfers to the valence band of PANI, which is in agreement with the experimental results. A novel highly active ternary Cu/BN@PANI photocatalyst was reported to be an efficient photon harvester and employed for photoreduction of water to H2 with a rate of 3121 μmol g−1 h−1 and QE of 6.91%. [Display omitted] •Ternary Cu/BN@PANI photocatalyst was reported for H2 generation.•Cu/BN@PANI-2.5 wt% exhibited H2 evolution rate of 3121 μmol g−1h−1 and QE of 6.91%.•Structural and electronic properties were computed using DFT simulations.•The modulated bands in Cu/BN@PANI facilitate photoexcited charge separation.