IDEAS home Printed from https://ideas.repec.org/a/eee/renene/v254y2025ics0960148125012455.html

Elucidating the water-molecule transport behavior and its effect in photocatalytic hydrogen-producing hydrogels from all-atom molecular dynamics simulations

Author

Listed:
  • Li, Liangyu
  • Liu, Zhen
  • Qi, Ronghui

Abstract

Efficient photocatalytic hydrogen production in hydrogel composites depends largely on the transport of water molecules therein. Using all-atom molecular dynamics (MD) simulations, this study elucidated the effects of water distribution and diffusion in polyacrylamide (PAM) hydrogels incorporating ZnIn2S4 (ZIS) nanosheets. The adsorbed water near photocatalysts was focused on and divided into bound water (BW), intermediate water (IW), and free water (FW). Results showed that at low hydration, BW dominates, whereas FW prevails at higher hydration conditions, creating continuous channels that enhance diffusion. The overall diffusion coefficient was found to be the fraction-weighted sum of BW, IW, and FW values, indicating that greater hydration markedly enhances proton and hydrogen mobility. Furthermore, ZIS incorporation elongated polymer chains and enhanced overall water retention, thereby enriching FW around In-centered active sites and underscoring the importance of local water trapping in charge transport. Mechanical analysis further showed the ZIS/PAM composite is over ten times stronger than pristine hydrogel. Particularly, ZIS/PAM hydrogels at 25–50 % water content exhibited rapid proton and hydrogen diffusion alongside favorable mechanical properties, making them suitable for photocatalysis. These atomistic insights provided valuable insights of hydrogel-particle systems, highlighting their potential for efficient hydrogen production and other energy conversion applications.

Suggested Citation

  • Li, Liangyu & Liu, Zhen & Qi, Ronghui, 2025. "Elucidating the water-molecule transport behavior and its effect in photocatalytic hydrogen-producing hydrogels from all-atom molecular dynamics simulations," Renewable Energy, Elsevier, vol. 254(C).
    • Handle: RePEc:eee:renene:v:254:y:2025:i:c:s0960148125012455
    DOI: 10.1016/j.renene.2025.123583
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0960148125012455
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.renene.2025.123583?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to

    for a different version of it.

    References listed on IDEAS

    as
    1. Xuehua Wang & Xianghu Wang & Jianfeng Huang & Shaoxiang Li & Alan Meng & Zhenjiang Li, 2021. "Interfacial chemical bond and internal electric field modulated Z-scheme Sv-ZnIn2S4/MoSe2 photocatalyst for efficient hydrogen evolution," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Zhang, Pengfei & Lin, Jianfeng & Zhao, Jie & Lu, Chenyu & Huang, Liang & Lin, Zhaoyong & Bu, Donglei & Huang, Shaoming, 2024. "ZnIn2S4 nanosheets with geometric defects for enhanced solar-driven hydrogen evolution and wastewater treatment," Renewable Energy, Elsevier, vol. 237(PB).
    2. Zhang, Jiyue & Lei, Yaru & Jiang, Jiaying & Zhao, Shunzheng & Yi, Honghong & Tang, Xiaolong & Huang, Xiubing & Zhou, Yuansong & Gao, Fengyu, 2025. "ZnIn2S4/g-C3N4 binary heterojunction nanostructure for enhancing visible light CO2 reduction at the reaction interface," Renewable Energy, Elsevier, vol. 242(C).
    3. Lakhera, Sandeep Kumar & Rajan, Aswathy & T.P., Rugma & Bernaurdshaw, Neppolian, 2021. "A review on particulate photocatalytic hydrogen production system: Progress made in achieving high energy conversion efficiency and key challenges ahead," Renewable and Sustainable Energy Reviews, Elsevier, vol. 152(C).
    4. Peng, Jiaru & Han, Yue & Ma, Dingxuan & Zhao, Ruiyang & Han, Jishu & Wang, Lei, 2023. "Hollow Cd0.9In0.1Se/Cu2MoS4 nanocube S-scheme heterojunction towards high photocatalytic hydrogen production," Renewable Energy, Elsevier, vol. 212(C), pages 984-993.

    More about this item

    Keywords

    ;
    ;
    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:renene:v:254:y:2025:i:c:s0960148125012455. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/renewable-energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.