Construction of S-scheme heterojunction from protonated D-A typed polymer and MoS2 for efficient photocatalytic H2 production

doi:10.1016/S1872-2067(23)64609-1

Abstract

Abstract:

This study involves a heterojunction (denoted as PPMS) with an intimate heterointerface and S-scheme architecture, which consisted of a conjugated polymer of protonated PyDTDO-3 featuring a donor-acceptor (D-A) configuration and a 2D-layered MoS₂. The optimal PPMS-0.5% heterojunction exhibits a remarkable efficiency of 75.4 mmol g^‒1 h^-1 in generating H₂ when subjected to visible light illumination, representing an approximately 4.6 times enhancement compared to pure PyDTDO-3. To elucidate the photocatalytic mechanism, a range of characterization methods were utilized and calculations using density functional theory were carried out. The disparity in the work function between PyDTDO-3 and MoS₂ results in the creation of a Fermi-level gap. Consequently, the establishment of a built-in electric field facilitates the occurrence of the electrons in MoS₂ spontaneously transferring to PyDTDO-3 at the interface. The consumption of hole on the valence band of MoS₂ is accelerated by the electron transfer from the lowest unoccupied molecular orbital (LUMO) of PyDTDO-3, according to a kinetic study using femtosecond transient absorption spectra (fs-TAS). Moreover, the S-scheme PPMS exhibits a lower Gibbs free energy (ΔG_H*, 0.77 eV) in comparison to the individual component, indicating it facilitates the formation of the transitional state (H*) and the effective desorption of molecular hydrogen on PPMS. Both the promoting directed charge migration and the increasing active sites contribute to the boosted photocatalytic H₂ evolution.

Key words: S-Scheme heterojunction, Protonated D-A typed polymer, MoS₂, Photocatalytic hydrogen evolution, Density functional theory calculation

Jinkang Pan, Aicaijun Zhang, Lihua Zhang, Pengyu Dong. Construction of S-scheme heterojunction from protonated D-A typed polymer and MoS₂ for efficient photocatalytic H₂ production[J]. Chinese Journal of Catalysis, 2024, 58: 180-193.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(23)64609-1

https://www.cjcatal.com/EN/Y2024/V58/I3/180

Figures/Tables 10

Scheme 1. Schematic representation of the synthesis of PPMS heterojunction.

Fig. 1. XRD patterns (a) and FTIR spectra (b) of all samples.

Fig. 2. High-resolution C 1s XPS spectra (a) and O 1s XPS spectra (b) of PPMS-0.5%, PyDTDO-3 (AA), and PyDTDO-3. (c) High-resolution S 2p XPS spectra of PPMS-0.5%, PyDTDO-3 (AA), PyDTDO-3 and MoS2. (d) High-resolution Mo 3d XPS spectra of PPMS-0.5% and MoS2.

Fig. 3. SEM images of PyDTDO-3 (a), MoS2 (b), and PPMS-0.5% (c). TEM images of PyDTDO-3 (d), PPMS-0.5% (e). (f) HRTEM image of PPMS-0.5%. (g) EDS mapping images of PPMS-0.5%.

Fig. 4. (a) Production of H2 over prepared samples in the presence of visible light (λ ≥ 420 nm). (b) Bar graph of all as-synthesized samples' photocatalytic H2 production with error bars. (c) Cycling run tests of PPMS-0.5% and PyDTDO-3. XRD patterns (d) and FTIR spectra (e) of PPMS-0.5% before and after photocatalysis. (f) AQE of PPMS-0.5% at 420, 450, 500, 550, and 600 nm.

Fig. 5. (a) Each prepared sample's UV-Vis DRS spectrum. (b) Tauc graphs of individual components. (c) Photocurrent graphs for MoS2, PyDTDO-3, and PPMS-0.5%. (d) Nyquist plots from EIS (the corresponding circuit is displayed in the inset). Mott-Schottky plots (e) and VB and CB band positions (f) for MoS2 and HOMO and LUMO band positions for PyDTDO-3.

Fig. 6. The Z-axis electrostatic potential of the following surfaces: MoS2 (002) (a) and PyDTDO-3 (001) (b) (the matching optimized slab structures are displayed in the insets). The PyDTDO-3 (001)/MoS2 (002) heterojunction interface building for simulation (c, d) following geometry optimization from the top side and cross perspectives. (e,f) The computed charge density differences in the PyDTDO-3 (001)/MoS2 (002) heterojunction were estimated from the top views. Charge accumulation is represented by the yellow zone and charge depletion by the cyan region.

Fig. 7. The constructed structural models of H adsorbed on the MoS2 (a), PyDTDO-3 (b), and PPMS (c). (d) The calculated Gibbs free energy of H adsorbed on the MoS2, PyDTDO-3, and PPMS-0.5%.

Scheme 2. (a) Schematic explanation of the charge migration mechanism in PPMS heterostructure before and after contact in darkness, and irradiated with visible light. (b) Proposed active sites for photocatalytic H2 evolution over PPMS heterostructure.

Fig. 8. Pseudocolor graphs and transient absorption spectra acquired at specified delay durations using 340 nm excitation: pure PyDTDO-3 (a,c) and PPMS-0.5% heterojunction (b,d). (e) Corresponding curves of kinetic decay of pure PyDTDO-3 and PPMS-0.5% heterojunction at 675 nm within 1000 ps. (f) Diagrammatic representation of charge transfer in the S-scheme PPMS heterojunction.

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Construction of S-scheme heterojunction from protonated D-A typed polymer and MoS₂ for efficient photocatalytic H₂ production

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