Synthesis and bader analyzed cobalt-phthalocyanine modified solar UV-blind β-Ga2O3 quadrilateral nanorods photocatalysts for wide-visible-light driven H2 evolution

In this work, an efficient wide solar light-driven photocatalyst based on solar UV-blind β-Ga2O3 quadrilateral nanorods (β-GOR) has been modified with cobalt phthalocyanine (CoPc). Guided by density functional theory (DFT) calculations and experimental results, H-bond strengthened interfacial connection was established to purchase wide range of solar radiations and applied as an efficient photocatalysts for H2 evolution from water. The optimized 3CoPc/β-GOR nanocomposite unveiled an unprecedented in the quantum efficiency (0.38%) at 660 nm excitation wavelength with outstanding structural stability compare to the pristine solar UV-blind β-GOR (0%). The much extended photoactivities are accredited to the formation of strong H-bond between CoPc and β-GOR, that accelerated charge transformation as confirmed from Bader charge/work function analysis, activation of O2, wide visible-light absorption, as well as joint DFT and experimental results. We believe that this system will also work for other metal phthalocyanines such as ZnPc, NiPc and HPc together with β-GOR towards next-generation efficient photocatalysts with wide-visible light response. [Display omitted] •Constructed the matched energy band alignments MPc/β-GOR heterojunctions by PVA-assisted hydrothermal.•H-bond formed via the hydroxyl groups of β-GOR to the N atoms in the CoPc.•The optimized heterojunction exhibits about 70-fold improved photoactivity for H2 evolution.•The exceptional photoactivity under visible-light is attributed to the promotion of charge transfer and O2 activation.