Enhanced photocatalytic performance of an Ag₃PO₄photocatalyst via fullerene modification: first-principles study

Abstract

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.

Recent Progress in the Development of Semiconductor‐Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

“…In addition, a type‐II staggered band alignment, which was formed in the MoS2/C20 and WS2/fullerenes heterostructures, contributed to the enriched photocatalytic performance and the reduced charge recombination. Fullerene modification was found to be a useful approach to enhance the photoactivity of Ag 3 PO 4 via plane wave DFT/LDA + U approach implemented in CASTEP code . The U parameters of 7.2, 7.0, and 7.0 eV was used for the Ag 4d, O 2p, and P 3p states, respectively.…”

Interfacial Interaction between Boron Cluster and Metal Oxide Surface and Its Effects: A Case Study of B20/Ag3PO4 van der Waals Heterostructure

“…In this context, using boron cluster to noncovalently modify Ag 3 PO 4 or other semiconductor photocatalysts could improve their photocatalytic activity and stability, as has been demonstrated by its analogue carbon cluster (i.e., C 60 ). 37 3.5. Optical Properties.…”

Recent Progress on Fullerene-Based Materials: Synthesis, Properties, Modifications, and Photocatalytic Applications

“…When C 60 was covered on ZnO, the activity of surface oxygen atoms was effectively reduced so that photocorrosion effect was effectively inhibited. Similarly, high stabilization of AgPO 4 /C 60 was also observed, because C 60 could obviously suppress the transform of Ag + into Ag of bare Ag 3 PO 4 composite [ 6 ]. Moreover, Cai, et al [ 43 ] fabricated CdS/C 60 nanocomposite in which C 60 has shown effectively inhibition of photocorrosion of CdS.…”

“…Since the photocatalytic performance of TiO 2 for water splitting was proposed for the first time by Fujishima and Honda in 1970s, much work has been done to study the photocatalytic mechanisms and develop novel photocatalysts [3]. Up to date, numerous appealing photocatalysts have been developed and extensively investigated, such as simple oxides (ZnO) [4], metal chalcogenides (CdS) [5], Ag-based compound (Ag 3 PO 4 ) [6], Bi-based compound (BiVO 4 and Bi 2 MoO 6 ) [7,8], MOFs [9] and g-C 3 N 4 [10]. In addition to novel photocatalysts, cocatalysts such as presence of electron donors such as ethylenediamine tetraacetic acid (EDTA) and nicotinamide adenine dinucleotide (NADH) [22].…”