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Sun, Zhaonan
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Chemical Engineering, Chemistry & Bioengineering Chemistry

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Journal : Bulletin of Chemical Reaction Engineering

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Photocatalytic Mechanism and Charge Transfer of PtS2/WSe2 Heterostructures：First-principles Study Sun, Zhaonan; Song, Yuxuan; Lv, Wendi; Zeng, Xiangyu; Fu, Zhongtian
Bulletin of Chemical Reaction Engineering & Catalysis 2025: BCREC Volume 20 Issue 1 Year 2025 (April 2025)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.20249

Abstract

To address the recombination problem of photogenerated electrons and holes during photocatalysis, strategies to design composite photocatalysts with heterojunction structures have been widely adopted. In order to explore the electron transfer pathway and photocatalytic mechanism of the PtS2/WSe2 heterostructure, the band structure, electronic properties and catalytic activity of the structure were systematically calculated by density functional theory (DFT). We designed two models consisting of PtS2 and WSe2 monolayers to find more stable structures through adsorption energy calculations. In this work, MUlliken charge analysis and differential charge density confirmed the heterojunction as an S-scheme heterojunction. Due to the height difference between the Fermi levels of the two pristine semiconductors, electrons flow from WSe2 to PtS2 to form a built-in electric field and band bending. The properties of the S-scheme heterojunction allow the heterostructure to possess a suitable band gap without losing the redox ability, thereby ensuring that the PtS2/WSe2 heterostructure can spontaneously undergo HER and OER processes of water splitting. Copyright © 2025 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).
One-step Hydrothermal Synthesis of Fe3O4/GO Composites Combined with Persulfate for the Removal of Reactive Black in Aqueous Solution Sun, Zhaonan; Zhao, Wei; Wu, Jiayi; Shi, Ke; Zhang, Lin; Kou, Wei
Bulletin of Chemical Reaction Engineering & Catalysis 2025: BCREC Volume 20 Issue 3 Year 2025 (October 2025)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.20355

Abstract

An environmentally friendly magnetic Fe3O4/graphene oxide (Fe-GO) composite was synthesized via a hydrothermal method for persulfate (PDS) activation. The composite was systematically characterized using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and Brunauer-Emmett-Teller (BET) analysis. Furthermore, the degradation performance of reactive black 5 (RB5) in the composite/PDS system was investigated under varying conditions, including composite dosage, PDS concentration, initial RB5 concentration, solution pH, and oscillation frequency. The experiments showed that the RB5 removal efficiency could reach 99.2% with good reproducibility under the conditions of 0.8 g/L of composites, 3 mol/L of PDS, 200 r/min of stirring speed, pH = 6, and 25℃ for 180 min. Quenching experiments showed that four active reactive substances, sulfate radicals SO4-·), hydroxyl radicals (·OH), oxygen radicals (O2·−) and single linear oxygen (1O2), existed in the composite/PDS system, of which 1O2 played a crucial role in the degradation of RB5. Cycling tests showed that the Fe-GO composites were stable and had good application prospects. Copyright © 2025 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).
Co-Authors Fu, Zhongtian Kou, Wei Lv, Wendi Shi, Ke Song, Yuxuan Wu, Jiayi XiangYu Zeng Zhang, Lin Zhao, Wei