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Updated: Jan 12, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
Published on: August 22, 2025
Self-adaptive energy storage through electrolyte-electrode synergy in dynamic environments.
Jianxin Ma1, Qianqian Liu2, Zhixin Gao2
1Key Laboratory of Polyoxometalate and Reticular Material Chemistry of Ministry of Education at Universities of Jilin Province Faculty of Chemistry Northeast Normal University, Changchun 130024, China; School of Chemistry and Environmental Engineering, Changchun University of Science and Technology, Changchun 130022, PR China.
Researchers developed a novel rechargeable supercapacitor using a hydrogen bond network to reduce interface resistance. This innovation enhances energy storage performance and environmental adaptability.
Area of Science:
- Materials Science
- Electrochemistry
- Energy Storage
Background:
- High interface resistance limits electrochemical energy storage device performance.
- Optimizing interface resistance is crucial for enhancing efficiency and stability.
- Next-generation energy storage requires high energy and power density.
Purpose of the Study:
- To reduce interface resistance and accelerate proton-coupled electron transfer.
- To enhance rechargeable supercapacitor performance using a hydrogen bond network.
- To create energy storage systems adaptable to environmental changes.
Main Methods:
- Constructed a continuous hydrogen bond network between electrodes and electrolytes.
- Utilized PMo10V2-gel and polypyrrole-lignosulfonate (PPy-LS) interpenetrating networks.
- Investigated hydrogen bonding interactions to strengthen interfacial contact and ensure low resistance.
Main Results:
- Achieved low resistance in the PPL-SC (PMo10V2-PPy-LS rechargeable supercapacitor).
- Enhanced proton-coupled electron transfer.
- Demonstrated stable operation with an energy density of 111.4 ± 3.4 μWh cm⁻² across wide temperature (-20 to 60 °C) and humidity ranges.
Conclusions:
- The developed rechargeable supercapacitor exhibits excellent adaptability to environmental fluctuations.
- Performance is sensitive to ambient conditions, allowing modulation of storage efficiency.
- Proposes an innovative strategy for environmentally adaptive electrochemical energy storage devices.
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