Enhanced photocatalytic performance of an Ag3PO4 photocatalyst via fullerene modification: first-principles study
Literature Information
Cai-Yun Luo, Wei-Qing Huang, Yin-Cai Yang, Xiaofan Li, Wangyu Hu, P. Peng, Gui-Fang Huang
The coupling of carbon nanomaterials with semiconductor photocatalysts is a promising route to improve their photocatalytic performance. Herein, density functional theory was used to investigate the electronic structure, charge transfer, photocatalytic activity, and stability in a series of hybrid fullerene (C20, Li@C20, C26, Li@C26)/Ag3PO4(100) composites. When a Li atom is incorporated in fullerene, the adsorption energies significantly increase, although the change of interface distance is negligibly small due to the weak interface interaction. The charge transfer between constituents decreases with the C atom number of fullerene. Compared to pure Ag3PO4, the band gap of the composites is smaller, which enhances the visible-light absorption and photoinduced electron transfer. Most importantly, a type-II, staggered band alignment could be obtained in the C26–Ag3PO4(Li@C26–Ag3PO4) interface, leading to significantly reduced charge recombination and thus enhanced photocatalytic activity. These results reveal that fullerene modification would be an effective strategy to improve the photocatalytic performance of Ag3PO4 semiconductor photocatalysts.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














