Efficient Charge Separation and Transport in Fullerene-CuPcOC8 Donor–Acceptor Nanorod Enhancing Photocatalytic Hydrogen Generation

Photocatalytic hydrogen generation via water decomposition is a promising avenue in the pursuit of large-scale, cost-effective renewable hydrogen energy generation. However, the design of an efficient photocatalyst plays a crucial role in achieving high yields in hydrogen generation. Herein, we have engineered a fullerene-2,3,9,10,16,17,23,24-octa(octyloxy)copper phthalocyanine (C60-CuPcOC8) photocatalyst, achieving both efficient hydrogen generation and high stability. The significant donor–acceptor (D–A) interactions facilitate the efficient electron transfer from CuPcOC8 to C60. The rate of photocatalytic hydrogen generation for C60-CuPcOC8 is 8.32 mmol·g−1·h−1, which is two orders of magnitude higher than the individual C60 and CuPcOC8. The remarkable increase in hydrogen generation activity can be attributed to the development of a robust internal electric field within the C60-CuPcOC8 assembly. It is 16.68 times higher than that of the pure CuPcOC8. The strong internal electric field facilitates the rapid separation within 0.6 ps, enabling photogenerated charge transfer efficiently. Notably, the hydrogen generation efficiency of C60-CuPcOC8 remains above 95%, even after 10 h, showing its exceptional photocatalytic stability. This study provides critical insight into advancing the field of photocatalysis.